N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide

C15H15ClN4O4 — CID 2744431

IUPACN-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O4/c1-3-19-14(13(20(23)24)9(2)18-19)15(22)17-8-12(21)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,22)
InChIKeyNYGBDVIQYMSVDY-UHFFFAOYSA-N
MW350.76 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide

N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 2744431) has the molecular formula C15H15ClN4O4 and a molecular weight of 350.76 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
PubChem CID2744431
Molecular FormulaC15H15ClN4O4
Molecular Weight350.76 g/mol
Exact Mass350.08
IUPAC NameN-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)NCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O4/c1-3-19-14(13(20(23)24)9(2)18-19)15(22)17-8-12(21)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,22)
InChIKeyNYGBDVIQYMSVDY-UHFFFAOYSA-N
XLogP2.39
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (CID 2744431) is N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)NCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is NYGBDVIQYMSVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4/c1-3-19-14(13(20(23)24)9(2)18-19)15(22)17-8-12(21)10-4-6-11(16)7-5-10/h4-7H,3,8H2,1-2H3,(H,17,22).
What are the key properties of N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 350.76 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 2744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).