2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid

C27H22N4O7 — CID 171978386

IUPAC2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)N(C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H22N4O7/c1-16-12-14-18(15-13-16)24(32)29(25(33)22-20(27(35)36)10-7-11-21(22)31(37)38)23-17(2)28(3)30(26(23)34)19-8-5-4-6-9-19/h4-15H,1-3H3,(H,35,36)
InChIKeySAFIDOAHVMKUFC-UHFFFAOYSA-N
MW514.49 g/mol
LogP3.89
Rot. Bonds6

About 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid

2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid (PubChem CID 171978386) has the molecular formula C27H22N4O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid
PubChem CID171978386
Molecular FormulaC27H22N4O7
Molecular Weight514.49 g/mol
Exact Mass514.15
IUPAC Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid
SMILESCc1ccc(C(=O)N(C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H22N4O7/c1-16-12-14-18(15-13-16)24(32)29(25(33)22-20(27(35)36)10-7-11-21(22)31(37)38)23-17(2)28(3)30(26(23)34)19-8-5-4-6-9-19/h4-15H,1-3H3,(H,35,36)
InChIKeySAFIDOAHVMKUFC-UHFFFAOYSA-N
XLogP3.89
TPSA144.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
CID 1360606
methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-3-nitrobenzoate
CID 2281768
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
CID 70569621
CID 70569621
benzene;2-nitrobenzoic acid
CID 19891435
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839499
2-[(2-bromo-4-methylphenyl)-(3-carboxypropanoyl)carbamoyl]-3-nitrobenzoic acid
CID 171978455
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-methylbenzenesulfonamide
CID 23931661
2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid
CID 56692972
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid (CID 171978386) is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid is Cc1ccc(C(=O)N(C(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid?
The InChIKey is SAFIDOAHVMKUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O7/c1-16-12-14-18(15-13-16)24(32)29(25(33)22-20(27(35)36)10-7-11-21(22)31(37)38)23-17(2)28(3)30(26(23)34)19-8-5-4-6-9-19/h4-15H,1-3H3,(H,35,36).
What are the key properties of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid?
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid has a molecular weight of 514.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid is sourced from PubChem (CID 171978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).