[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone

C27H18ClN5O — CID 10253862

IUPAC[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C27H18ClN5O/c28-22-13-7-8-14-23(22)30-31-25-24(19-9-3-1-4-10-19)32-33(26(25)20-11-5-2-6-12-20)27(34)21-15-17-29-18-16-21/h1-18H/b31-30+
InChIKeyBLCUURJPJLTZET-NVQSTNCTSA-N
MW463.93 g/mol
LogP7.37
Rot. Bonds5

About [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone

[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone (PubChem CID 10253862) has the molecular formula C27H18ClN5O and a molecular weight of 463.93 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone
PubChem CID10253862
Molecular FormulaC27H18ClN5O
Molecular Weight463.93 g/mol
Exact Mass463.12
IUPAC Name[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C27H18ClN5O/c28-22-13-7-8-14-23(22)30-31-25-24(19-9-3-1-4-10-19)32-33(26(25)20-11-5-2-6-12-20)27(34)21-15-17-29-18-16-21/h1-18H/b31-30+
InChIKeyBLCUURJPJLTZET-NVQSTNCTSA-N
XLogP7.37
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone (CID 10253862) is [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccccc2Cl)c1-c1ccccc1.
What is the InChIKey of [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone?
The InChIKey is BLCUURJPJLTZET-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H18ClN5O/c28-22-13-7-8-14-23(22)30-31-25-24(19-9-3-1-4-10-19)32-33(26(25)20-11-5-2-6-12-20)27(34)21-15-17-29-18-16-21/h1-18H/b31-30+.
What are the key properties of [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone?
[4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone has a molecular weight of 463.93 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 10253862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).