N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide

C14H16N4O3 — CID 1084302

IUPACN-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H16N4O3/c1-4-17-13(12(8-15-17)18(20)21)14(19)16-11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,16,19)
InChIKeyUPBRBMORNCTMLH-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.68
Rot. Bonds4

About N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide

N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1084302) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID1084302
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H16N4O3/c1-4-17-13(12(8-15-17)18(20)21)14(19)16-11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,16,19)
InChIKeyUPBRBMORNCTMLH-UHFFFAOYSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.68
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-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide (CID 1084302) is N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is UPBRBMORNCTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-4-17-13(12(8-15-17)18(20)21)14(19)16-11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3,(H,16,19).
What are the key properties of N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1084302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).