1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol

C22H16F6N4O3 — CID 158969565

IUPAC1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESO=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F.OCc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2.C11H9F3N2O/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7;12-11(13,14)10-8(7-17)6-15-16(10)9-4-2-1-3-5-9/h1-6H,(H,17,18);1-6,17H,7H2
InChIKeyJNQAZCBIERXLSG-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.97
Rot. Bonds4

About 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol

1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 158969565) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID158969565
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESO=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F.OCc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2.C11H9F3N2O/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7;12-11(13,14)10-8(7-17)6-15-16(10)9-4-2-1-3-5-9/h1-6H,(H,17,18);1-6,17H,7H2
InChIKeyJNQAZCBIERXLSG-UHFFFAOYSA-N
XLogP4.97
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
O1-{[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-3,5-di(trifluoromethyl)benzene-1-carbohydroximamide
CID 6280679
Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 2780269
1-Phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 14968245
Cyto2A3
CID 2801038
5-ethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 8078883
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic Acid
CID 10615937
1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16781662
1-(o-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 20121421
5-(Trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 58374123

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol (CID 158969565) is 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol is O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F.OCc1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is JNQAZCBIERXLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2.C11H9F3N2O/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7;12-11(13,14)10-8(7-17)6-15-16(10)9-4-2-1-3-5-9/h1-6H,(H,17,18);1-6,17H,7H2.
What are the key properties of 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol?
1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 498.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 158969565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).