4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide

C14H14ClN5O4 — CID 19410898

IUPAC4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)NC)n1
InChIInChI=1S/C14H14ClN5O4/c1-3-19-7-10(12(18-19)14(22)16-2)17-13(21)8-4-5-9(15)11(6-8)20(23)24/h4-7H,3H2,1-2H3,(H,16,22)(H,17,21)
InChIKeyWWPOSMVQCNUYDN-UHFFFAOYSA-N
MW351.75 g/mol
LogP2.08
Rot. Bonds5

About 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide

4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide (PubChem CID 19410898) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
PubChem CID19410898
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC Name4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)NC)n1
InChIInChI=1S/C14H14ClN5O4/c1-3-19-7-10(12(18-19)14(22)16-2)17-13(21)8-4-5-9(15)11(6-8)20(23)24/h4-7H,3H2,1-2H3,(H,16,22)(H,17,21)
InChIKeyWWPOSMVQCNUYDN-UHFFFAOYSA-N
XLogP2.08
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402551
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410856
1-ethyl-N-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539981
1-ethyl-4-[(1-ethylpyrazole-4-carbonyl)amino]-N-methylpyrazole-3-carboxamide
CID 19281178
4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19463615
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19566036
4-chloro-1-ethyl-N-(4-methoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19263279
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-[(3,4-dimethylbenzoyl)amino]-1-ethylpyrazole-3-carboxamide
CID 19412582

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide (CID 19410898) is 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)NC)n1.
What is the InChIKey of 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
The InChIKey is WWPOSMVQCNUYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-3-19-7-10(12(18-19)14(22)16-2)17-13(21)8-4-5-9(15)11(6-8)20(23)24/h4-7H,3H2,1-2H3,(H,16,22)(H,17,21).
What are the key properties of 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide?
4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide has a molecular weight of 351.75 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19410898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).