4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C24H20ClFN2O4 — CID 122458126

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O
InChIInChI=1S/C24H20ClFN2O4/c25-17-6-3-5-13(12-8-9-12)21(17)23(30)28-19-7-2-1-4-14(19)22(27-28)15-11-20(29)16(24(31)32)10-18(15)26/h3,5-6,10-12,29H,1-2,4,7-9H2,(H,31,32)
InChIKeyFZTAEWRTJOUPAM-UHFFFAOYSA-N
MW454.89 g/mol
LogP5.19
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 122458126) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID122458126
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O
InChIInChI=1S/C24H20ClFN2O4/c25-17-6-3-5-13(12-8-9-12)21(17)23(30)28-19-7-2-1-4-14(19)22(27-28)15-11-20(29)16(24(31)32)10-18(15)26/h3,5-6,10-12,29H,1-2,4,7-9H2,(H,31,32)
InChIKeyFZTAEWRTJOUPAM-UHFFFAOYSA-N
XLogP5.19
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 122458126) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is FZTAEWRTJOUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c25-17-6-3-5-13(12-8-9-12)21(17)23(30)28-19-7-2-1-4-14(19)22(27-28)15-11-20(29)16(24(31)32)10-18(15)26/h3,5-6,10-12,29H,1-2,4,7-9H2,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 454.89 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 122458126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).