4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide

C13H13ClN4O4 — CID 831843

IUPAC4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H13ClN4O4/c1-3-17-12(9(14)7-15-17)13(19)16-10-6-8(18(20)21)4-5-11(10)22-2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyGTDRHOGEUGNSCH-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.73
Rot. Bonds5

About 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide

4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 831843) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide
PubChem CID831843
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC Name4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H13ClN4O4/c1-3-17-12(9(14)7-15-17)13(19)16-10-6-8(18(20)21)4-5-11(10)22-2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyGTDRHOGEUGNSCH-UHFFFAOYSA-N
XLogP2.73
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.73
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 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide (CID 831843) is 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is GTDRHOGEUGNSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-3-17-12(9(14)7-15-17)13(19)16-10-6-8(18(20)21)4-5-11(10)22-2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide?
4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 324.72 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 831843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).