1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

C21H14F3N5O3S — CID 90448775

IUPAC1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-4-13(5-7-14)10-17-12-25-20(33-17)26-19(30)18-8-9-28(27-18)15-2-1-3-16(11-15)29(31)32/h1-9,11-12H,10H2,(H,25,26,30)
InChIKeyNQCYVRKGOMJPKT-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.10
Rot. Bonds6

About 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide

1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 90448775) has the molecular formula C21H14F3N5O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
PubChem CID90448775
Molecular FormulaC21H14F3N5O3S
Molecular Weight473.44 g/mol
Exact Mass473.08
IUPAC Name1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-4-13(5-7-14)10-17-12-25-20(33-17)26-19(30)18-8-9-28(27-18)15-2-1-3-16(11-15)29(31)32/h1-9,11-12H,10H2,(H,25,26,30)
InChIKeyNQCYVRKGOMJPKT-UHFFFAOYSA-N
XLogP5.10
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide (CID 90448775) is 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is NQCYVRKGOMJPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3S/c22-21(23,24)14-6-4-13(5-7-14)10-17-12-25-20(33-17)26-19(30)18-8-9-28(27-18)15-2-1-3-16(11-15)29(31)32/h1-9,11-12H,10H2,(H,25,26,30).
What are the key properties of 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide?
1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 473.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90448775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).