1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide

C21H22ClN3O2 — CID 166187356

IUPAC1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-24(12-13-27-2)21(26)19-15-25(14-16-6-4-3-5-7-16)23-20(19)17-8-10-18(22)11-9-17/h3-11,15H,12-14H2,1-2H3
InChIKeyPFLQATVFIPTWID-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.97
Rot. Bonds7

About 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide (PubChem CID 166187356) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
PubChem CID166187356
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
SMILESCOCCN(C)C(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-24(12-13-27-2)21(26)19-15-25(14-16-6-4-3-5-7-16)23-20(19)17-8-10-18(22)11-9-17/h3-11,15H,12-14H2,1-2H3
InChIKeyPFLQATVFIPTWID-UHFFFAOYSA-N
XLogP3.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide (CID 166187356) is 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide is COCCN(C)C(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is PFLQATVFIPTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-24(12-13-27-2)21(26)19-15-25(14-16-6-4-3-5-7-16)23-20(19)17-8-10-18(22)11-9-17/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).