methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate

C13H11ClN4O5 — CID 19341726

IUPACmethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN4O5/c1-17-6-9(11(16-17)13(20)23-2)15-12(19)7-3-4-8(14)10(5-7)18(21)22/h3-6H,1-2H3,(H,15,19)
InChIKeyMTCUMYXSQZFRGG-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.02
Rot. Bonds4

About methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate

methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate (PubChem CID 19341726) has the molecular formula C13H11ClN4O5 and a molecular weight of 338.71 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
PubChem CID19341726
Molecular FormulaC13H11ClN4O5
Molecular Weight338.71 g/mol
Exact Mass338.04
IUPAC Namemethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN4O5/c1-17-6-9(11(16-17)13(20)23-2)15-12(19)7-3-4-8(14)10(5-7)18(21)22/h3-6H,1-2H3,(H,15,19)
InChIKeyMTCUMYXSQZFRGG-UHFFFAOYSA-N
XLogP2.02
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410898
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839554
N-(2-bromo-4-ethylphenyl)-4-chloro-3-nitrobenzamide
CID 53268105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate (CID 19341726) is methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is MTCUMYXSQZFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O5/c1-17-6-9(11(16-17)13(20)23-2)15-12(19)7-3-4-8(14)10(5-7)18(21)22/h3-6H,1-2H3,(H,15,19).
What are the key properties of methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 338.71 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19341726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).