1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

C14H10ClF3N2O2 — CID 16777534

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCC2
InChIInChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22)
InChIKeyBOJUOGNLBNUJAD-UHFFFAOYSA-N
MW330.69 g/mol
LogP3.73
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid

1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (PubChem CID 16777534) has the molecular formula C14H10ClF3N2O2 and a molecular weight of 330.69 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
PubChem CID16777534
Molecular FormulaC14H10ClF3N2O2
Molecular Weight330.69 g/mol
Exact Mass330.04
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCC2
InChIInChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22)
InChIKeyBOJUOGNLBNUJAD-UHFFFAOYSA-N
XLogP3.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid (CID 16777534) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCC2.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
The InChIKey is BOJUOGNLBNUJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid?
1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid has a molecular weight of 330.69 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 16777534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).