5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine

C110H114B2Br4F8N18O20 — CID 163602580

IUPAC5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine
SMILESBrc1ccn[nH]1.C1COCCN1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1ccc(Br)n1.COc1ccc(B(O)O)cc1F.[C-]#[N+]c1ccc(-c2ccn(CC(=O)OC(C)(C)C)n2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)O)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2Br)cc1F.[C-]#[N+]c1ccc(B(O)O)cc1F
InChIInChI=1S/C23H21F2N3O3.C19H13F2N3O3.C16H15BrFN3O2.C16H16FN3O2.C9H13BrN2O2.C7H5BFNO2.C7H8BFO3.C6H11BrO2.C4H9NO.C3H3BrN2/c1-23(2,3)31-21(29)13-28-12-16(14-7-9-20(30-5)18(25)10-14)22(27-28)15-6-8-19(26-4)17(24)11-15;1-22-16-5-3-12(8-14(16)20)19-13(9-24(23-19)10-18(25)26)11-4-6-17(27-2)15(21)7-11;1-16(2,3)23-14(22)9-21-8-11(17)15(20-21)10-5-6-13(19-4)12(18)7-10;1-16(2,3)22-15(21)10-20-8-7-13(19-20)11-5-6-14(18-4)12(17)9-11;1-9(2,3)14-8(13)6-12-5-4-7(10)11-12;1-10-7-3-2-5(8(11)12)4-6(7)9;1-12-7-3-2-5(8(10)11)4-6(7)9;1-6(2,3)9-5(8)4-7;1-3-6-4-2-5-1;4-3-1-2-5-6-3/h6-12H,13H2,1-3,5H3;3-9H,10H2,2H3,(H,25,26);5-8H,9H2,1-3H3;5-9H,10H2,1-3H3;4-5H,6H2,1-3H3;2-4,11-12H;2-4,10-11H,1H3;4H2,1-3H3;5H,1-4H2;1-2H,(H,5,6)
InChIKeyGYXMSKFODCSPMP-UHFFFAOYSA-N
MW2501.45 g/mol
LogP21.52
Rot. Bonds22

About 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine

5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine (PubChem CID 163602580) has the molecular formula C110H114B2Br4F8N18O20 and a molecular weight of 2501.45 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine.

Molecular Properties

Compound Name5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine
PubChem CID163602580
Molecular FormulaC110H114B2Br4F8N18O20
Molecular Weight2501.45 g/mol
Exact Mass2496.52
IUPAC Name5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine
SMILESBrc1ccn[nH]1.C1COCCN1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1ccc(Br)n1.COc1ccc(B(O)O)cc1F.[C-]#[N+]c1ccc(-c2ccn(CC(=O)OC(C)(C)C)n2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)O)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2Br)cc1F.[C-]#[N+]c1ccc(B(O)O)cc1F
InChIInChI=1S/C23H21F2N3O3.C19H13F2N3O3.C16H15BrFN3O2.C16H16FN3O2.C9H13BrN2O2.C7H5BFNO2.C7H8BFO3.C6H11BrO2.C4H9NO.C3H3BrN2/c1-23(2,3)31-21(29)13-28-12-16(14-7-9-20(30-5)18(25)10-14)22(27-28)15-6-8-19(26-4)17(24)11-15;1-22-16-5-3-12(8-14(16)20)19-13(9-24(23-19)10-18(25)26)11-4-6-17(27-2)15(21)7-11;1-16(2,3)23-14(22)9-21-8-11(17)15(20-21)10-5-6-13(19-4)12(18)7-10;1-16(2,3)22-15(21)10-20-8-7-13(19-20)11-5-6-14(18-4)12(17)9-11;1-9(2,3)14-8(13)6-12-5-4-7(10)11-12;1-10-7-3-2-5(8(11)12)4-6(7)9;1-12-7-3-2-5(8(10)11)4-6(7)9;1-6(2,3)9-5(8)4-7;1-3-6-4-2-5-1;4-3-1-2-5-6-3/h6-12H,13H2,1-3,5H3;3-9H,10H2,2H3,(H,25,26);5-8H,9H2,1-3H3;5-9H,10H2,1-3H3;4-5H,6H2,1-3H3;2-4,11-12H;2-4,10-11H,1H3;4H2,1-3H3;5H,1-4H2;1-2H,(H,5,6)
InChIKeyGYXMSKFODCSPMP-UHFFFAOYSA-N
XLogP21.52
TPSA438.25 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms162
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002501.45
LogP ≤ 521.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine?
The IUPAC name of 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine (CID 163602580) is 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine.
What is the SMILES notation for 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine?
The canonical SMILES for 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine is Brc1ccn[nH]1.C1COCCN1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1ccc(Br)n1.COc1ccc(B(O)O)cc1F.[C-]#[N+]c1ccc(-c2ccn(CC(=O)OC(C)(C)C)n2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)O)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2Br)cc1F.[C-]#[N+]c1ccc(B(O)O)cc1F.
What is the InChIKey of 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine?
The InChIKey is GYXMSKFODCSPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3.C19H13F2N3O3.C16H15BrFN3O2.C16H16FN3O2.C9H13BrN2O2.C7H5BFNO2.C7H8BFO3.C6H11BrO2.C4H9NO.C3H3BrN2/c1-23(2,3)31-21(29)13-28-12-16(14-7-9-20(30-5)18(25)10-14)22(27-28)15-6-8-19(26-4)17(24)11-15;1-22-16-5-3-12(8-14(16)20)19-13(9-24(23-19)10-18(25)26)11-4-6-17(27-2)15(21)7-11;1-16(2,3)23-14(22)9-21-8-11(17)15(20-21)10-5-6-13(19-4)12(18)7-10;1-16(2,3)22-15(21)10-20-8-7-13(19-20)11-5-6-14(18-4)12(17)9-11;1-9(2,3)14-8(13)6-12-5-4-7(10)11-12;1-10-7-3-2-5(8(11)12)4-6(7)9;1-12-7-3-2-5(8(10)11)4-6(7)9;1-6(2,3)9-5(8)4-7;1-3-6-4-2-5-1;4-3-1-2-5-6-3/h6-12H,13H2,1-3,5H3;3-9H,10H2,2H3,(H,25,26);5-8H,9H2,1-3H3;5-9H,10H2,1-3H3;4-5H,6H2,1-3H3;2-4,11-12H;2-4,10-11H,1H3;4H2,1-3H3;5H,1-4H2;1-2H,(H,5,6).
What are the key properties of 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine?
5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine has a molecular weight of 2501.45 g/mol, XLogP of 21.52, 22 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine is sourced from PubChem (CID 163602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).