4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C25H22ClFN2O3 — CID 73387703

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1
InChIInChI=1S/C25H22ClFN2O3/c1-25(24(31)32)12-10-15(11-13-25)22-21-18(27)6-3-7-19(21)29(28-22)23(30)20-16(14-8-9-14)4-2-5-17(20)26/h2-7,10,14H,8-9,11-13H2,1H3,(H,31,32)
InChIKeyVOVNWNVFKASLLY-UHFFFAOYSA-N
MW452.91 g/mol
LogP6.05
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 73387703) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID73387703
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1
InChIInChI=1S/C25H22ClFN2O3/c1-25(24(31)32)12-10-15(11-13-25)22-21-18(27)6-3-7-19(21)29(28-22)23(30)20-16(14-8-9-14)4-2-5-17(20)26/h2-7,10,14H,8-9,11-13H2,1H3,(H,31,32)
InChIKeyVOVNWNVFKASLLY-UHFFFAOYSA-N
XLogP6.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 73387703) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)CC1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VOVNWNVFKASLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-25(24(31)32)12-10-15(11-13-25)22-21-18(27)6-3-7-19(21)29(28-22)23(30)20-16(14-8-9-14)4-2-5-17(20)26/h2-7,10,14H,8-9,11-13H2,1H3,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 452.91 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73387703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).