N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide

C21H22N4O4 — CID 1360606

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
SMILESCc1c(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O4/c1-14(2)23(20(26)16-10-12-18(13-11-16)25(28)29)19-15(3)22(4)24(21(19)27)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyKWSBBYMTBOKFAZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.45
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide (PubChem CID 1360606) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
PubChem CID1360606
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
SMILESCc1c(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O4/c1-14(2)23(20(26)16-10-12-18(13-11-16)25(28)29)19-15(3)22(4)24(21(19)27)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKeyKWSBBYMTBOKFAZ-UHFFFAOYSA-N
XLogP3.45
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid
CID 171978386
(4Z)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5289950
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3736419
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112759168
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)-(4-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 68527695
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methoxy-5-nitrophenyl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4107875
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
CID 119122693
(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
CID 99674036

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide (CID 1360606) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide is Cc1c(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is KWSBBYMTBOKFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(2)23(20(26)16-10-12-18(13-11-16)25(28)29)19-15(3)22(4)24(21(19)27)17-8-6-5-7-9-17/h5-14H,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 394.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1360606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).