3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide

C17H19ClN4O — CID 6483934

IUPAC3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-3-21(4-2)17(23)15-12-22(10-6-9-19)20-16(15)13-7-5-8-14(18)11-13/h5,7-8,11-12H,3-4,6,10H2,1-2H3
InChIKeyJNQCCXYSTGWXHP-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.60
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide

3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide (PubChem CID 6483934) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
PubChem CID6483934
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-3-21(4-2)17(23)15-12-22(10-6-9-19)20-16(15)13-7-5-8-14(18)11-13/h5,7-8,11-12H,3-4,6,10H2,1-2H3
InChIKeyJNQCCXYSTGWXHP-UHFFFAOYSA-N
XLogP3.60
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide (CID 6483934) is 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide?
The InChIKey is JNQCCXYSTGWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-3-21(4-2)17(23)15-12-22(10-6-9-19)20-16(15)13-7-5-8-14(18)11-13/h5,7-8,11-12H,3-4,6,10H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide?
3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide has a molecular weight of 330.82 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(2-cyanoethyl)-N,N-diethylpyrazole-4-carboxamide is sourced from PubChem (CID 6483934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).