5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C46H46BBrN10O4 — CID 158569004

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cnn(Cc2ccc(Oc3ccccc3)nc2)c1.CC1(C)OB(c2cccnc2N)OC1(C)C.Nc1ncccc1-c1cnn(Cc2ccc(Oc3ccccc3)nc2)c1
InChIInChI=1S/C20H17N5O.C15H12BrN3O.C11H17BN2O2/c21-20-18(7-4-10-22-20)16-12-24-25(14-16)13-15-8-9-19(23-11-15)26-17-5-2-1-3-6-17;16-13-9-18-19(11-13)10-12-6-7-15(17-8-12)20-14-4-2-1-3-5-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-12,14H,13H2,(H2,21,22);1-9,11H,10H2;5-7H,1-4H3,(H2,13,14)
InChIKeyHRVSOJHGWLNOCB-UHFFFAOYSA-N
MW893.66 g/mol
LogP8.61
Rot. Bonds10

About 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158569004) has the molecular formula C46H46BBrN10O4 and a molecular weight of 893.66 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID158569004
Molecular FormulaC46H46BBrN10O4
Molecular Weight893.66 g/mol
Exact Mass892.30
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESBrc1cnn(Cc2ccc(Oc3ccccc3)nc2)c1.CC1(C)OB(c2cccnc2N)OC1(C)C.Nc1ncccc1-c1cnn(Cc2ccc(Oc3ccccc3)nc2)c1
InChIInChI=1S/C20H17N5O.C15H12BrN3O.C11H17BN2O2/c21-20-18(7-4-10-22-20)16-12-24-25(14-16)13-15-8-9-19(23-11-15)26-17-5-2-1-3-6-17;16-13-9-18-19(11-13)10-12-6-7-15(17-8-12)20-14-4-2-1-3-5-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-12,14H,13H2,(H2,21,22);1-9,11H,10H2;5-7H,1-4H3,(H2,13,14)
InChIKeyHRVSOJHGWLNOCB-UHFFFAOYSA-N
XLogP8.61
TPSA176.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.66
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

3-[1-[[4-(cyclopropylmethoxymethyl)phenyl]methyl]pyrazol-4-yl]pyridin-2-amine
CID 59255115
[5-[(4-bromopyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62244098
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
3-[1-[(4-phenoxyphenyl)methyl]triazol-4-yl]pyridin-2-amine
CID 58399261
2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
CID 137373649
2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
CID 63338473
3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
CID 154466763
5-[1-[(6-phenylmethoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine
CID 138682648
[3-[(4-bromopyrazol-1-yl)methyl]-2-pyridinyl]methanamine
CID 62895020
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
2-[1-(2-phenoxyethyl)pyrazol-4-yl]aniline
CID 63338298
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158569004) is 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Brc1cnn(Cc2ccc(Oc3ccccc3)nc2)c1.CC1(C)OB(c2cccnc2N)OC1(C)C.Nc1ncccc1-c1cnn(Cc2ccc(Oc3ccccc3)nc2)c1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is HRVSOJHGWLNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C15H12BrN3O.C11H17BN2O2/c21-20-18(7-4-10-22-20)16-12-24-25(14-16)13-15-8-9-19(23-11-15)26-17-5-2-1-3-6-17;16-13-9-18-19(11-13)10-12-6-7-15(17-8-12)20-14-4-2-1-3-5-14;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-12,14H,13H2,(H2,21,22);1-9,11H,10H2;5-7H,1-4H3,(H2,13,14).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 893.66 g/mol, XLogP of 8.61, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-2-phenoxypyridine;3-[1-[(6-phenoxy-3-pyridinyl)methyl]pyrazol-4-yl]pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158569004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).