2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid

C31H25BrN6O3 — CID 158471764

IUPAC2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid
SMILESCOCn1nc(-c2cccnc2Br)cc1-c1ccccc1.O=C(O)c1ncccc1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H14BrN3O.C15H11N3O2/c1-21-11-20-15(12-6-3-2-4-7-12)10-14(19-20)13-8-5-9-18-16(13)17;19-15(20)14-11(7-4-8-16-14)13-9-12(17-18-13)10-5-2-1-3-6-10/h2-10H,11H2,1H3;1-9H,(H,17,18)(H,19,20)
InChIKeyHGKVZUNTWUHLNM-UHFFFAOYSA-N
MW609.48 g/mol
LogP6.82
Rot. Bonds7

About 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid

2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid (PubChem CID 158471764) has the molecular formula C31H25BrN6O3 and a molecular weight of 609.48 g/mol. Its IUPAC name is 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid
PubChem CID158471764
Molecular FormulaC31H25BrN6O3
Molecular Weight609.48 g/mol
Exact Mass608.12
IUPAC Name2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid
SMILESCOCn1nc(-c2cccnc2Br)cc1-c1ccccc1.O=C(O)c1ncccc1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H14BrN3O.C15H11N3O2/c1-21-11-20-15(12-6-3-2-4-7-12)10-14(19-20)13-8-5-9-18-16(13)17;19-15(20)14-11(7-4-8-16-14)13-9-12(17-18-13)10-5-2-1-3-6-10/h2-10H,11H2,1H3;1-9H,(H,17,18)(H,19,20)
InChIKeyHGKVZUNTWUHLNM-UHFFFAOYSA-N
XLogP6.82
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid?
The IUPAC name of 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid (CID 158471764) is 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid is COCn1nc(-c2cccnc2Br)cc1-c1ccccc1.O=C(O)c1ncccc1-c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid?
The InChIKey is HGKVZUNTWUHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O.C15H11N3O2/c1-21-11-20-15(12-6-3-2-4-7-12)10-14(19-20)13-8-5-9-18-16(13)17;19-15(20)14-11(7-4-8-16-14)13-9-12(17-18-13)10-5-2-1-3-6-10/h2-10H,11H2,1H3;1-9H,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid?
2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid has a molecular weight of 609.48 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[1-(methoxymethyl)-5-phenylpyrazol-3-yl]pyridine;3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158471764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).