(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone

C17H13Cl2N3O — CID 86724147

IUPAC(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1cc(Cl)ccc1C(=O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C17H13Cl2N3O/c1-10-9-11(18)6-7-12(10)16(23)14-15(21-22(2)17(14)19)13-5-3-4-8-20-13/h3-9H,1-2H3
InChIKeyBYASLSWGYFSXRA-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.33
Rot. Bonds3

About (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone

(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 86724147) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID86724147
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1cc(Cl)ccc1C(=O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C17H13Cl2N3O/c1-10-9-11(18)6-7-12(10)16(23)14-15(21-22(2)17(14)19)13-5-3-4-8-20-13/h3-9H,1-2H3
InChIKeyBYASLSWGYFSXRA-UHFFFAOYSA-N
XLogP4.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone (CID 86724147) is (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone is Cc1cc(Cl)ccc1C(=O)c1c(-c2ccccn2)nn(C)c1Cl.
What is the InChIKey of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is BYASLSWGYFSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-10-9-11(18)6-7-12(10)16(23)14-15(21-22(2)17(14)19)13-5-3-4-8-20-13/h3-9H,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone?
(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 346.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 86724147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).