N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide

C25H26N6O3 — CID 55883256

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)CCc3cnn(C)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26N6O3/c1-17-23(25(34)31(30(17)3)21-10-5-4-6-11-21)28-24(33)19-8-7-9-20(14-19)27-22(32)13-12-18-15-26-29(2)16-18/h4-11,14-16H,12-13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyYBEKNDPKKYIUQU-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.04
Rot. Bonds7

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide (PubChem CID 55883256) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
PubChem CID55883256
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)CCc3cnn(C)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26N6O3/c1-17-23(25(34)31(30(17)3)21-10-5-4-6-11-21)28-24(33)19-8-7-9-20(14-19)27-22(32)13-12-18-15-26-29(2)16-18/h4-11,14-16H,12-13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyYBEKNDPKKYIUQU-UHFFFAOYSA-N
XLogP3.04
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 112759165
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 41324581
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55334875
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
(2R)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 9466733
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196163
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 55374177
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
CID 46615911
3-[(2-chlorophenyl)carbamothioylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide (CID 55883256) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide is Cc1c(NC(=O)c2cccc(NC(=O)CCc3cnn(C)c3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide?
The InChIKey is YBEKNDPKKYIUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-17-23(25(34)31(30(17)3)21-10-5-4-6-11-21)28-24(33)19-8-7-9-20(14-19)27-22(32)13-12-18-15-26-29(2)16-18/h4-11,14-16H,12-13H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide has a molecular weight of 458.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide is sourced from PubChem (CID 55883256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).