N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C21H21N5O5 — CID 112759168

IUPACN-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1c(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O5/c1-13(22-20(28)15-8-7-11-17(12-15)26(30)31)19(27)23-18-14(2)24(3)25(21(18)29)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,22,28)(H,23,27)
InChIKeyHTJUEQCRUSKGJO-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.15
Rot. Bonds6

About N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 112759168) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID112759168
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1c(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N5O5/c1-13(22-20(28)15-8-7-11-17(12-15)26(30)31)19(27)23-18-14(2)24(3)25(21(18)29)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,22,28)(H,23,27)
InChIKeyHTJUEQCRUSKGJO-UHFFFAOYSA-N
XLogP2.15
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzamido-N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 1339681
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 74638618
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 47030048
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 112759168) is N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is Cc1c(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is HTJUEQCRUSKGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-13(22-20(28)15-8-7-11-17(12-15)26(30)31)19(27)23-18-14(2)24(3)25(21(18)29)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 423.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 112759168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).