4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one

C73H65BBr2N12O8 — CID 158223338

IUPAC4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one
SMILESBrc1cn[nH]c1.CC(C)(C)OC(=O)n1cc(Br)cn1.O=C(Cc1ccc(-c2cn[nH]c2)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(Cc1ccc(B(O)O)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(O)Cc1c(-c2ccccc2)ccc2cncn12
InChIInChI=1S/C25H20N4O.C22H19BN2O3.C15H12N2O2.C8H11BrN2O2.C3H3BrN2/c30-23(12-18-6-8-19(9-7-18)21-14-27-28-15-21)13-25-24(20-4-2-1-3-5-20)11-10-22-16-26-17-29(22)25;26-20(12-16-6-8-18(9-7-16)23(27)28)13-22-21(17-4-2-1-3-5-17)11-10-19-14-24-15-25(19)22;18-15(19)8-14-13(11-4-2-1-3-5-11)7-6-12-9-16-10-17(12)14;1-8(2,3)13-7(12)11-5-6(9)4-10-11;4-3-1-5-6-2-3/h1-11,14-17H,12-13H2,(H,27,28);1-11,14-15,27-28H,12-13H2;1-7,9-10H,8H2,(H,18,19);4-5H,1-3H3;1-2H,(H,5,6)
InChIKeyGDMWDVHNSGGANX-UHFFFAOYSA-N
MW1409.02 g/mol
LogP13.01
Rot. Bonds15

About 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one

4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one (PubChem CID 158223338) has the molecular formula C73H65BBr2N12O8 and a molecular weight of 1409.02 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one
PubChem CID158223338
Molecular FormulaC73H65BBr2N12O8
Molecular Weight1409.02 g/mol
Exact Mass1406.35
IUPAC Name4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one
SMILESBrc1cn[nH]c1.CC(C)(C)OC(=O)n1cc(Br)cn1.O=C(Cc1ccc(-c2cn[nH]c2)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(Cc1ccc(B(O)O)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(O)Cc1c(-c2ccccc2)ccc2cncn12
InChIInChI=1S/C25H20N4O.C22H19BN2O3.C15H12N2O2.C8H11BrN2O2.C3H3BrN2/c30-23(12-18-6-8-19(9-7-18)21-14-27-28-15-21)13-25-24(20-4-2-1-3-5-20)11-10-22-16-26-17-29(22)25;26-20(12-16-6-8-18(9-7-16)23(27)28)13-22-21(17-4-2-1-3-5-17)11-10-19-14-24-15-25(19)22;18-15(19)8-14-13(11-4-2-1-3-5-11)7-6-12-9-16-10-17(12)14;1-8(2,3)13-7(12)11-5-6(9)4-10-11;4-3-1-5-6-2-3/h1-11,14-17H,12-13H2,(H,27,28);1-11,14-15,27-28H,12-13H2;1-7,9-10H,8H2,(H,18,19);4-5H,1-3H3;1-2H,(H,5,6)
InChIKeyGDMWDVHNSGGANX-UHFFFAOYSA-N
XLogP13.01
TPSA265.28 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.02
LogP ≤ 513.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one with MolForge

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Related Compounds

5-bromo-2-fluoropyrimidine;3-[(5-bromopyrimidin-2-yl)methyl]pyrazolo[1,5-a]pyridine;2-[2-fluoro-4-[2-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;bis(2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide);6-methyl-5-(trifluoromethyl)pyridin-3-amine;pyrazolo[1,5-a]pyridin-3-amine
CID 160709073
7-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;5,5-dimethylhexanoic acid;[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5,5-dimethylhexanamide;[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 157378196
2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-(1H-pyrazol-4-yl)propan-2-one
CID 161373773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one?
The IUPAC name of 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one (CID 158223338) is 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one.
What is the SMILES notation for 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one?
The canonical SMILES for 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one is Brc1cn[nH]c1.CC(C)(C)OC(=O)n1cc(Br)cn1.O=C(Cc1ccc(-c2cn[nH]c2)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(Cc1ccc(B(O)O)cc1)Cc1c(-c2ccccc2)ccc2cncn12.O=C(O)Cc1c(-c2ccccc2)ccc2cncn12.
What is the InChIKey of 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one?
The InChIKey is GDMWDVHNSGGANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O.C22H19BN2O3.C15H12N2O2.C8H11BrN2O2.C3H3BrN2/c30-23(12-18-6-8-19(9-7-18)21-14-27-28-15-21)13-25-24(20-4-2-1-3-5-20)11-10-22-16-26-17-29(22)25;26-20(12-16-6-8-18(9-7-16)23(27)28)13-22-21(17-4-2-1-3-5-17)11-10-19-14-24-15-25(19)22;18-15(19)8-14-13(11-4-2-1-3-5-11)7-6-12-9-16-10-17(12)14;1-8(2,3)13-7(12)11-5-6(9)4-10-11;4-3-1-5-6-2-3/h1-11,14-17H,12-13H2,(H,27,28);1-11,14-15,27-28H,12-13H2;1-7,9-10H,8H2,(H,18,19);4-5H,1-3H3;1-2H,(H,5,6).
What are the key properties of 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one?
4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one has a molecular weight of 1409.02 g/mol, XLogP of 13.01, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole;tert-butyl 4-bromopyrazole-1-carboxylate;[4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]phenyl]boronic acid;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid;1-(6-phenylimidazo[1,5-a]pyridin-5-yl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-2-one is sourced from PubChem (CID 158223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).