5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide

C21H30ClN5O — CID 78871175

IUPAC5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1
InChIInChI=1S/C21H30ClN5O/c1-3-25-13-15-26(16-14-25)12-8-7-11-23-21(28)19-17(2)24-27(20(19)22)18-9-5-4-6-10-18/h4-6,9-10H,3,7-8,11-16H2,1-2H3,(H,23,28)
InChIKeyNONWTKOHHQYRMZ-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.98
Rot. Bonds8

About 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 78871175) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID78871175
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1
InChIInChI=1S/C21H30ClN5O/c1-3-25-13-15-26(16-14-25)12-8-7-11-23-21(28)19-17(2)24-27(20(19)22)18-9-5-4-6-10-18/h4-6,9-10H,3,7-8,11-16H2,1-2H3,(H,23,28)
InChIKeyNONWTKOHHQYRMZ-UHFFFAOYSA-N
XLogP2.98
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 51155914
N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55933785
5-chloro-3-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 4780426
N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
5-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55664571
5-chloro-3-methyl-N-[(5-methylpyrimidin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 155964290
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477748
3,5-dimethyl-1-phenyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119444997
3-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442007
5-chloro-3-methyl-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 41413162
2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87045926

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 78871175) is 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide is CCN1CCN(CCCCNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1.
What is the InChIKey of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is NONWTKOHHQYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-3-25-13-15-26(16-14-25)12-8-7-11-23-21(28)19-17(2)24-27(20(19)22)18-9-5-4-6-10-18/h4-6,9-10H,3,7-8,11-16H2,1-2H3,(H,23,28).
What are the key properties of 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 403.96 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-ethylpiperazin-1-yl)butyl]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 78871175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).