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

C22H19F3N2O2 — CID 58882557

IUPAC1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C22H19F3N2O2/c23-15-6-3-4-13(11-15)10-14-5-1-2-7-17-20(22(28)29)26-27(21(14)17)19-9-8-16(24)12-18(19)25/h3-4,6,8-9,11-12,14H,1-2,5,7,10H2,(H,28,29)
InChIKeyKBMFBRZXRULZCC-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.04
Rot. Bonds4

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

1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid (PubChem CID 58882557) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
PubChem CID58882557
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1
InChIInChI=1S/C22H19F3N2O2/c23-15-6-3-4-13(11-15)10-14-5-1-2-7-17-20(22(28)29)26-27(21(14)17)19-9-8-16(24)12-18(19)25/h3-4,6,8-9,11-12,14H,1-2,5,7,10H2,(H,28,29)
InChIKeyKBMFBRZXRULZCC-UHFFFAOYSA-N
XLogP5.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid (CID 58882557) is 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2Cc1cccc(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
The InChIKey is KBMFBRZXRULZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-15-6-3-4-13(11-15)10-14-5-1-2-7-17-20(22(28)29)26-27(21(14)17)19-9-8-16(24)12-18(19)25/h3-4,6,8-9,11-12,14H,1-2,5,7,10H2,(H,28,29).
What are the key properties of 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid?
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58882557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).