1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide

C13H14N4O3 — CID 1225486

IUPAC1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H14N4O3/c1-3-16-8-10(7-14-16)13(18)15-11-5-4-9(2)12(6-11)17(19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyKDNFJBMLXSNPTG-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.37
Rot. Bonds4

About 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide

1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 1225486) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide
PubChem CID1225486
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H14N4O3/c1-3-16-8-10(7-14-16)13(18)15-11-5-4-9(2)12(6-11)17(19)20/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyKDNFJBMLXSNPTG-UHFFFAOYSA-N
XLogP2.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.37
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 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide (CID 1225486) is 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is KDNFJBMLXSNPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-16-8-10(7-14-16)13(18)15-11-5-4-9(2)12(6-11)17(19)20/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide?
1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 1225486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).