N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C18H19N7O4 — CID 19480818

IUPACN-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C18H19N7O4/c1-4-24-14(8-9-19-24)17(26)20-12-6-5-7-13(10-12)21-18(27)16-15(25(28)29)11(2)22-23(16)3/h5-10H,4H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyAGFAYBYSDOEXBS-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.36
Rot. Bonds6

About N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480818) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480818
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC NameN-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C18H19N7O4/c1-4-24-14(8-9-19-24)17(26)20-12-6-5-7-13(10-12)21-18(27)16-15(25(28)29)11(2)22-23(16)3/h5-10H,4H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyAGFAYBYSDOEXBS-UHFFFAOYSA-N
XLogP2.36
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.36
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

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19264997
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19555628
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749
3-[5-[[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491840
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19262615
2-ethyl-N-[3-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
CID 19461352
N-[3-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19541604
N-[3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19537993
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264689

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480818) is N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is AGFAYBYSDOEXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-4-24-14(8-9-19-24)17(26)20-12-6-5-7-13(10-12)21-18(27)16-15(25(28)29)11(2)22-23(16)3/h5-10H,4H2,1-3H3,(H,20,26)(H,21,27).
What are the key properties of N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).