4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide

C13H13Cl2N3O — CID 1231799

IUPAC4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8-11(15)12(18(2)17-8)13(19)16-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyHYNPQFXPTKAQCU-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.97
Rot. Bonds3

About 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 1231799) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID1231799
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8-11(15)12(18(2)17-8)13(19)16-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeyHYNPQFXPTKAQCU-UHFFFAOYSA-N
XLogP2.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide (CID 1231799) is 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is HYNPQFXPTKAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-8-11(15)12(18(2)17-8)13(19)16-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 298.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 1231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).