(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone

C16H12ClN3O — CID 22574539

IUPAC(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
SMILESCn1cc(-c2ccncc2)c(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O/c1-20-10-14(11-6-8-18-9-7-11)15(19-20)16(21)12-2-4-13(17)5-3-12/h2-10H,1H3
InChIKeyNHTHBPOLNGWDHH-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.37
Rot. Bonds3

About (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone

(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone (PubChem CID 22574539) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
PubChem CID22574539
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone
SMILESCn1cc(-c2ccncc2)c(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O/c1-20-10-14(11-6-8-18-9-7-11)15(19-20)16(21)12-2-4-13(17)5-3-12/h2-10H,1H3
InChIKeyNHTHBPOLNGWDHH-UHFFFAOYSA-N
XLogP3.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone (CID 22574539) is (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone is Cn1cc(-c2ccncc2)c(C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone?
The InChIKey is NHTHBPOLNGWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-20-10-14(11-6-8-18-9-7-11)15(19-20)16(21)12-2-4-13(17)5-3-12/h2-10H,1H3.
What are the key properties of (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone?
(4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone has a molecular weight of 297.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 22574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).