propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate

C17H20N4O6 — CID 19404379

IUPACpropan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C17H20N4O6/c1-5-20-9-12(15(19-20)17(23)27-10(2)3)18-16(22)11-6-7-14(26-4)13(8-11)21(24)25/h6-10H,5H2,1-4H3,(H,18,22)
InChIKeyORPYBWJTWJRBOZ-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.64
Rot. Bonds7

About propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 19404379) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID19404379
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Namepropan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C17H20N4O6/c1-5-20-9-12(15(19-20)17(23)27-10(2)3)18-16(22)11-6-7-14(26-4)13(8-11)21(24)25/h6-10H,5H2,1-4H3,(H,18,22)
InChIKeyORPYBWJTWJRBOZ-UHFFFAOYSA-N
XLogP2.64
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.64
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'}

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Related Compounds

1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402551
propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 135733107
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
CID 19404512
4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410898
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509
propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404494
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate (CID 19404379) is propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is ORPYBWJTWJRBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-5-20-9-12(15(19-20)17(23)27-10(2)3)18-16(22)11-6-7-14(26-4)13(8-11)21(24)25/h6-10H,5H2,1-4H3,(H,18,22).
What are the key properties of propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).