2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid

C22H24N4O4 — CID 16800079

IUPAC2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1c(NC(=O)CC(NCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24N4O4/c1-15-20(21(28)26(25(15)2)17-11-7-4-8-12-17)24-19(27)13-18(22(29)30)23-14-16-9-5-3-6-10-16/h3-12,18,23H,13-14H2,1-2H3,(H,24,27)(H,29,30)
InChIKeyFGWWWTIKOXLQJU-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.06
Rot. Bonds8

About 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid

2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid (PubChem CID 16800079) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid
PubChem CID16800079
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1c(NC(=O)CC(NCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H24N4O4/c1-15-20(21(28)26(25(15)2)17-11-7-4-8-12-17)24-19(27)13-18(22(29)30)23-14-16-9-5-3-6-10-16/h3-12,18,23H,13-14H2,1-2H3,(H,24,27)(H,29,30)
InChIKeyFGWWWTIKOXLQJU-UHFFFAOYSA-N
XLogP2.06
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenyl)acetamide
CID 28631931
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)dodecanamide
CID 4117225
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22430467
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827697
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid (CID 16800079) is 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid is Cc1c(NC(=O)CC(NCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is FGWWWTIKOXLQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15-20(21(28)26(25(15)2)17-11-7-4-8-12-17)24-19(27)13-18(22(29)30)23-14-16-9-5-3-6-10-16/h3-12,18,23H,13-14H2,1-2H3,(H,24,27)(H,29,30).
What are the key properties of 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid?
2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 16800079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).