1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide

C23H26ClN5O — CID 86875192

IUPAC1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cnn1Cc1ccccc1
InChIInChI=1S/C23H26ClN5O/c1-17-20(15-25-29(17)16-18-6-4-3-5-7-18)23(30)26-19-8-9-22(21(24)14-19)28-12-10-27(2)11-13-28/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,30)
InChIKeyYVVGQSGEYKZBHP-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.90
Rot. Bonds5

About 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide

1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 86875192) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
PubChem CID86875192
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cnn1Cc1ccccc1
InChIInChI=1S/C23H26ClN5O/c1-17-20(15-25-29(17)16-18-6-4-3-5-7-18)23(30)26-19-8-9-22(21(24)14-19)28-12-10-27(2)11-13-28/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,30)
InChIKeyYVVGQSGEYKZBHP-UHFFFAOYSA-N
XLogP3.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
1-benzyl-N-(2,4-dimorpholin-4-ylphenyl)-5-methylpyrazole-4-carboxamide
CID 112827176
1-benzyl-5-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 112827142
2-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 166194206
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050
N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-3-ethyltriazole-4-carboxamide
CID 167891005
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 86872439
1-benzyl-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24625383
(1-benzyl-5-methylpyrazol-4-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 86991026

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide (CID 86875192) is 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is YVVGQSGEYKZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-17-20(15-25-29(17)16-18-6-4-3-5-7-18)23(30)26-19-8-9-22(21(24)14-19)28-12-10-27(2)11-13-28/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,30).
What are the key properties of 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86875192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).