1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid

C15H14ClFN2O2 — CID 61287059

IUPAC1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2F)c2c1CCCCC2
InChIInChI=1S/C15H14ClFN2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21)
InChIKeyBASZVWWGXHBZGH-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.63
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid

1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid (PubChem CID 61287059) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
PubChem CID61287059
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2F)c2c1CCCCC2
InChIInChI=1S/C15H14ClFN2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21)
InChIKeyBASZVWWGXHBZGH-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
1-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468
1-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
1-(4-chloro-2-fluorophenyl)-N-(2-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166343753
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107791434
1-(3-fluoro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 16777598
1-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 62812164
1-(2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16778003
1-(3,4,5-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 62812163
1-(2,4-dichlorophenyl)-N,N-dimethyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932378

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid (CID 61287059) is 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2F)c2c1CCCCC2.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The InChIKey is BASZVWWGXHBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid has a molecular weight of 308.74 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 61287059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).