2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C29H28N4O5S — CID 18898530

IUPAC2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H28N4O5S/c1-4-24(27(35)31-25-18(2)32(3)33(28(25)36)20-12-6-5-7-13-20)39-21-14-10-11-19(17-21)30-26(34)22-15-8-9-16-23(22)29(37)38/h5-17,24H,4H2,1-3H3,(H,30,34)(H,31,35)(H,37,38)
InChIKeyVRKCMEPIVJASGN-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.94
Rot. Bonds9

About 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898530) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18898530
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Name2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H28N4O5S/c1-4-24(27(35)31-25-18(2)32(3)33(28(25)36)20-12-6-5-7-13-20)39-21-14-10-11-19(17-21)30-26(34)22-15-8-9-16-23(22)29(37)38/h5-17,24H,4H2,1-3H3,(H,30,34)(H,31,35)(H,37,38)
InChIKeyVRKCMEPIVJASGN-UHFFFAOYSA-N
XLogP4.94
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912966
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2,4-dichloro-N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912624
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898530) is 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VRKCMEPIVJASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-4-24(27(35)31-25-18(2)32(3)33(28(25)36)20-12-6-5-7-13-20)39-21-14-10-11-19(17-21)30-26(34)22-15-8-9-16-23(22)29(37)38/h5-17,24H,4H2,1-3H3,(H,30,34)(H,31,35)(H,37,38).
What are the key properties of 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 544.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).