(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C12H10Cl2N2O — CID 599596

IUPAC(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-5-8(2)16(15-7)12(17)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3
InChIKeyLIRDKECVKFKFCJ-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.50
Rot. Bonds1

About (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 599596) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID599596
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-5-8(2)16(15-7)12(17)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3
InChIKeyLIRDKECVKFKFCJ-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 599596) is (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is LIRDKECVKFKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-7-5-8(2)16(15-7)12(17)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 269.13 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 599596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).