1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid

C15H12ClN5O2 — CID 168879050

IUPAC1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)nc2)cc1CNc1cccnc1
InChIInChI=1S/C15H12ClN5O2/c16-13-4-3-12(8-19-13)21-9-10(14(20-21)15(22)23)6-18-11-2-1-5-17-7-11/h1-5,7-9,18H,6H2,(H,22,23)
InChIKeyMBYPFRFJBSTJAG-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.63
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid

1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid (PubChem CID 168879050) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid
PubChem CID168879050
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)nc2)cc1CNc1cccnc1
InChIInChI=1S/C15H12ClN5O2/c16-13-4-3-12(8-19-13)21-9-10(14(20-21)15(22)23)6-18-11-2-1-5-17-7-11/h1-5,7-9,18H,6H2,(H,22,23)
InChIKeyMBYPFRFJBSTJAG-UHFFFAOYSA-N
XLogP2.63
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid (CID 168879050) is 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)nc2)cc1CNc1cccnc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid?
The InChIKey is MBYPFRFJBSTJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-13-4-3-12(8-19-13)21-9-10(14(20-21)15(22)23)6-18-11-2-1-5-17-7-11/h1-5,7-9,18H,6H2,(H,22,23).
What are the key properties of 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid?
1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-4-[(pyridin-3-ylamino)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168879050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).