N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H13F3N4O3S — CID 177256473

IUPACN-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-29-14-8-2-11(3-9-14)23-17(26)15-10-22-24(16(15)18(19,20)21)12-4-6-13(7-5-12)25(27)28/h2-10H,1H3,(H,23,26)
InChIKeyQRORJRRCOBJBAN-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.77
Rot. Bonds5

About N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177256473) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177256473
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC NameN-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-29-14-8-2-11(3-9-14)23-17(26)15-10-22-24(16(15)18(19,20)21)12-4-6-13(7-5-12)25(27)28/h2-10H,1H3,(H,23,26)
InChIKeyQRORJRRCOBJBAN-UHFFFAOYSA-N
XLogP4.77
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.77
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-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 177256473) is N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CSc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QRORJRRCOBJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-29-14-8-2-11(3-9-14)23-17(26)15-10-22-24(16(15)18(19,20)21)12-4-6-13(7-5-12)25(27)28/h2-10H,1H3,(H,23,26).
What are the key properties of N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177256473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).