1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide

C25H31N5O — CID 56523307

IUPAC1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C25H31N5O/c1-19-24(20(2)30(27-19)18-21-9-5-4-6-10-21)25(31)26-17-22-11-7-8-12-23(22)29-15-13-28(3)14-16-29/h4-12H,13-18H2,1-3H3,(H,26,31)
InChIKeyYYAUHMUEHPORBM-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.23
Rot. Bonds6

About 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide

1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 56523307) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID56523307
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1N1CCN(C)CC1
InChIInChI=1S/C25H31N5O/c1-19-24(20(2)30(27-19)18-21-9-5-4-6-10-21)25(31)26-17-22-11-7-8-12-23(22)29-15-13-28(3)14-16-29/h4-12H,13-18H2,1-3H3,(H,26,31)
InChIKeyYYAUHMUEHPORBM-UHFFFAOYSA-N
XLogP3.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517585
1-benzyl-3,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26446623
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
1-benzyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
CID 56517580
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-5-chloro-3-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55714392
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 56518374
3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 56517242
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
1-benzyl-3,5-dimethyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrazole-4-carbohydrazide
CID 26245753
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide (CID 56523307) is 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1N1CCN(C)CC1.
What is the InChIKey of 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is YYAUHMUEHPORBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-19-24(20(2)30(27-19)18-21-9-5-4-6-10-21)25(31)26-17-22-11-7-8-12-23(22)29-15-13-28(3)14-16-29/h4-12H,13-18H2,1-3H3,(H,26,31).
What are the key properties of 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56523307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).