1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C14H7F3N4O4S — CID 1482626

IUPAC1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F
InChIInChI=1S/C14H7F3N4O4S/c15-14(16,17)11-9(12(22)23)5-18-20(11)13-19-10(6-26-13)7-2-1-3-8(4-7)21(24)25/h1-6H,(H,22,23)
InChIKeyIGDMGZSQPCSPBR-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1482626) has the molecular formula C14H7F3N4O4S and a molecular weight of 384.30 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1482626
Molecular FormulaC14H7F3N4O4S
Molecular Weight384.30 g/mol
Exact Mass384.01
IUPAC Name1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F
InChIInChI=1S/C14H7F3N4O4S/c15-14(16,17)11-9(12(22)23)5-18-20(11)13-19-10(6-26-13)7-2-1-3-8(4-7)21(24)25/h1-6H,(H,22,23)
InChIKeyIGDMGZSQPCSPBR-UHFFFAOYSA-N
XLogP3.62
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1482626) is 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IGDMGZSQPCSPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O4S/c15-14(16,17)11-9(12(22)23)5-18-20(11)13-19-10(6-26-13)7-2-1-3-8(4-7)21(24)25/h1-6H,(H,22,23).
What are the key properties of 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 384.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1482626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).