2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid

C12H8ClF3N2O2 — CID 122604084

IUPAC2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1cc(C(=O)O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(13)5-8(6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyCBCBDOWBMLGODL-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.46
Rot. Bonds2

About 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid

2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 122604084) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID122604084
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
SMILESCn1nccc1-c1cc(C(=O)O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(13)5-8(6)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyCBCBDOWBMLGODL-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid (CID 122604084) is 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is Cn1nccc1-c1cc(C(=O)O)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is CBCBDOWBMLGODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-18-10(2-3-17-18)6-4-7(11(19)20)9(13)5-8(6)12(14,15)16/h2-5H,1H3,(H,19,20).
What are the key properties of 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid?
2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 304.66 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 122604084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).