4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide

C13H13Cl2N3O — CID 823291

IUPAC4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-3-18-12(15)10(14)11(17-18)13(19)16-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyBEQAVYITPMEFII-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.77
Rot. Bonds3

About 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide

4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide (PubChem CID 823291) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide
PubChem CID823291
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-3-18-12(15)10(14)11(17-18)13(19)16-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyBEQAVYITPMEFII-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide (CID 823291) is 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide is CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is BEQAVYITPMEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-3-18-12(15)10(14)11(17-18)13(19)16-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide?
4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 298.17 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-ethyl-N-(2-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 823291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).