4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C14H11F3N2O4 — CID 28819650

IUPAC4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21)
InChIKeyAGGCCHPHJBMNRL-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.77
Rot. Bonds4

About 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 28819650) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID28819650
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21)
InChIKeyAGGCCHPHJBMNRL-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Pyrazolylbenzoic acid
CID 4738383
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
3-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211892
ethyl 5-amino-1-[4-(ethoxycarbonyl)phenyl]-1H-pyrazole-4-carboxylate
CID 975290
SOCE inhibitor 1
CID 132212016
3-[1-[4-[4-Propan-2-yloxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132212068
4-[3-Ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid
CID 59477843
Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 2780269
4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 2780696

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 28819650) is 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(F)(F)F.
What is the InChIKey of 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is AGGCCHPHJBMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21).
What are the key properties of 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 328.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 28819650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).