4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol

C15H13ClN4O — CID 139391743

IUPAC4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(Cl)nc2)[nH]n1
InChIInChI=1S/C15H13ClN4O/c1-9-6-11(21)3-4-12(9)18-15-7-13(19-20-15)10-2-5-14(16)17-8-10/h2-8,21H,1H3,(H2,18,19,20)
InChIKeyVPXWKRBPKMANHO-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.88
Rot. Bonds3

About 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139391743) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol
PubChem CID139391743
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(Cl)nc2)[nH]n1
InChIInChI=1S/C15H13ClN4O/c1-9-6-11(21)3-4-12(9)18-15-7-13(19-20-15)10-2-5-14(16)17-8-10/h2-8,21H,1H3,(H2,18,19,20)
InChIKeyVPXWKRBPKMANHO-UHFFFAOYSA-N
XLogP3.88
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139391743) is 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1cc(-c2ccc(Cl)nc2)[nH]n1.
What is the InChIKey of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol?
The InChIKey is VPXWKRBPKMANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-9-6-11(21)3-4-12(9)18-15-7-13(19-20-15)10-2-5-14(16)17-8-10/h2-8,21H,1H3,(H2,18,19,20).
What are the key properties of 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol?
4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 300.75 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139391743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).