N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide

C13H14ClN3O — CID 1225824

IUPACN-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-5-3-4-6-12(10)14/h3-6,8-9H,2,7H2,1H3,(H,15,18)
InChIKeyAIQPWLULASERNQ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.49
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide

N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 1225824) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide
PubChem CID1225824
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2Cl)cn1
InChIInChI=1S/C13H14ClN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-5-3-4-6-12(10)14/h3-6,8-9H,2,7H2,1H3,(H,15,18)
InChIKeyAIQPWLULASERNQ-UHFFFAOYSA-N
XLogP2.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide (CID 1225824) is N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NCc2ccccc2Cl)cn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is AIQPWLULASERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-5-3-4-6-12(10)14/h3-6,8-9H,2,7H2,1H3,(H,15,18).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 1225824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).