(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone

C17H14ClN3O — CID 811890

IUPAC(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone
SMILESCc1cc(Nc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClN3O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,1H3
InChIKeyMBTXUUVBYJUUKG-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.28
Rot. Bonds3

About (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone

(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone (PubChem CID 811890) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone
PubChem CID811890
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone
SMILESCc1cc(Nc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClN3O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,1H3
InChIKeyMBTXUUVBYJUUKG-UHFFFAOYSA-N
XLogP4.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone (CID 811890) is (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone is Cc1cc(Nc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone?
The InChIKey is MBTXUUVBYJUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,1H3.
What are the key properties of (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone?
(5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone has a molecular weight of 311.77 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilino-3-methylpyrazol-1-yl)-(4-chlorophenyl)methanone is sourced from PubChem (CID 811890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).