N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C12H11ClN4O3 — CID 2743691

IUPACN-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyUYHPMZCWNJIDSL-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.54
Rot. Bonds3

About N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 2743691) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID2743691
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyUYHPMZCWNJIDSL-UHFFFAOYSA-N
XLogP2.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 2743691) is N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is UYHPMZCWNJIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 294.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 2743691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).