1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid

C13H11F3N2O3 — CID 64552674

IUPAC1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)cc1OCCC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)6-7-21-10-8-18(17-11(10)12(19)20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,19,20)
InChIKeySCFKSDBXULUFIR-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.90
Rot. Bonds5

About 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid

1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid (PubChem CID 64552674) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid
PubChem CID64552674
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)cc1OCCC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)6-7-21-10-8-18(17-11(10)12(19)20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,19,20)
InChIKeySCFKSDBXULUFIR-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid
CID 104646795
4-(2-acetamidoethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 43310291
4-(2-amino-2-oxoethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 43246414
1-phenyl-4-propoxy-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazole-3-carboxamide
CID 139013299
4-(1,2-oxazol-4-ylmethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 60870347
N-methylsulfonyl-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 146154385
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
[1-(4-fluorophenyl)-4-propoxypyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42109754
N-methyl-1-phenyl-N-piperidin-4-yl-4-propoxypyrazole-3-carboxamide;hydrochloride
CID 119444107
1-(1-phenyl-4-propoxypyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119357004
N-(1-ethylpiperidin-4-yl)-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 138996163
ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868053

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid?
The IUPAC name of 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid (CID 64552674) is 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)cc1OCCC(F)(F)F.
What is the InChIKey of 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid?
The InChIKey is SCFKSDBXULUFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)6-7-21-10-8-18(17-11(10)12(19)20)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,19,20).
What are the key properties of 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid?
1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid is sourced from PubChem (CID 64552674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).