5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

C18H15ClN4O4 — CID 3132712

IUPAC5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O4/c1-11-16(17(19)22(21-11)12-6-4-3-5-7-12)18(24)20-14-9-8-13(27-2)10-15(14)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyLQCBSJWYHYVHGB-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.00
Rot. Bonds5

About 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 3132712) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID3132712
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O4/c1-11-16(17(19)22(21-11)12-6-4-3-5-7-12)18(24)20-14-9-8-13(27-2)10-15(14)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyLQCBSJWYHYVHGB-UHFFFAOYSA-N
XLogP4.00
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.00
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 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (CID 3132712) is 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is LQCBSJWYHYVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-11-16(17(19)22(21-11)12-6-4-3-5-7-12)18(24)20-14-9-8-13(27-2)10-15(14)23(25)26/h3-10H,1-2H3,(H,20,24).
What are the key properties of 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methoxy-2-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 3132712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).