N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C11H8ClN5O5 — CID 19478348

IUPACN-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN5O5/c1-15-10(9(5-13-15)17(21)22)11(18)14-7-3-2-6(12)4-8(7)16(19)20/h2-5H,1H3,(H,14,18)
InChIKeyIBYGVPADEJEPHL-UHFFFAOYSA-N
MW325.67 g/mol
LogP2.14
Rot. Bonds4

About N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478348) has the molecular formula C11H8ClN5O5 and a molecular weight of 325.67 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478348
Molecular FormulaC11H8ClN5O5
Molecular Weight325.67 g/mol
Exact Mass325.02
IUPAC NameN-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN5O5/c1-15-10(9(5-13-15)17(21)22)11(18)14-7-3-2-6(12)4-8(7)16(19)20/h2-5H,1H3,(H,14,18)
InChIKeyIBYGVPADEJEPHL-UHFFFAOYSA-N
XLogP2.14
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.14
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'}

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Related Compounds

1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475048
N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478446

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478348) is N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IBYGVPADEJEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O5/c1-15-10(9(5-13-15)17(21)22)11(18)14-7-3-2-6(12)4-8(7)16(19)20/h2-5H,1H3,(H,14,18).
What are the key properties of N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 325.67 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).