N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide

C13H13ClN4O3 — CID 1084310

IUPACN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyMYJCYOUKXMUKGJ-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.39
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide

N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1084310) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID1084310
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyMYJCYOUKXMUKGJ-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
CID 1224594
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476478
1-ethyl-N-(2-methylpropyl)-4-nitropyrazole-5-carboxamide
CID 19476369
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
N-[3-(dimethylamino)propyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476403
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
N-(4-tert-butylcyclohexyl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19575478
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide (CID 1084310) is N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is MYJCYOUKXMUKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-17-12(11(8-16-17)18(20)21)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide?
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1084310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).