2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

C18H19N7O4 — CID 19555628

IUPAC2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C18H19N7O4/c1-2-24-16(6-8-19-24)18(27)22-14-5-3-4-13(10-14)21-17(26)7-9-23-12-15(11-20-23)25(28)29/h3-6,8,10-12H,2,7,9H2,1H3,(H,21,26)(H,22,27)
InChIKeyZMCOIEKXLLOBRR-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.29
Rot. Bonds8

About 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide

2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide (PubChem CID 19555628) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
PubChem CID19555628
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C18H19N7O4/c1-2-24-16(6-8-19-24)18(27)22-14-5-3-4-13(10-14)21-17(26)7-9-23-12-15(11-20-23)25(28)29/h3-6,8,10-12H,2,7,9H2,1H3,(H,21,26)(H,22,27)
InChIKeyZMCOIEKXLLOBRR-UHFFFAOYSA-N
XLogP2.29
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480818
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
N-[3-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19541604
3-[5-[[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491840
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19262615
1-ethyl-N-methyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19555657
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide (CID 19555628) is 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)CCn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
The InChIKey is ZMCOIEKXLLOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-2-24-16(6-8-19-24)18(27)22-14-5-3-4-13(10-14)21-17(26)7-9-23-12-15(11-20-23)25(28)29/h3-6,8,10-12H,2,7,9H2,1H3,(H,21,26)(H,22,27).
What are the key properties of 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide?
2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19555628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).