4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid

C28H30ClN3O3 — CID 91518384

IUPAC4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)C1(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)CCCCC1
InChIInChI=1S/C28H30ClN3O3/c1-19(33)31(22-13-9-20(10-14-22)27(34)35)28(17-5-2-6-18-28)26-24-7-3-4-8-25(24)30-32(26)23-15-11-21(29)12-16-23/h9-16H,2-8,17-18H2,1H3,(H,34,35)
InChIKeyNZGUBOXFABGOFK-UHFFFAOYSA-N
MW492.02 g/mol
LogP6.32
Rot. Bonds5

About 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid

4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid (PubChem CID 91518384) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid
PubChem CID91518384
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)C1(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)CCCCC1
InChIInChI=1S/C28H30ClN3O3/c1-19(33)31(22-13-9-20(10-14-22)27(34)35)28(17-5-2-6-18-28)26-24-7-3-4-8-25(24)30-32(26)23-15-11-21(29)12-16-23/h9-16H,2-8,17-18H2,1H3,(H,34,35)
InChIKeyNZGUBOXFABGOFK-UHFFFAOYSA-N
XLogP6.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid?
The IUPAC name of 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid (CID 91518384) is 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid.
What is the SMILES notation for 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid?
The canonical SMILES for 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid is CC(=O)N(c1ccc(C(=O)O)cc1)C1(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)CCCCC1.
What is the InChIKey of 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid?
The InChIKey is NZGUBOXFABGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-19(33)31(22-13-9-20(10-14-22)27(34)35)28(17-5-2-6-18-28)26-24-7-3-4-8-25(24)30-32(26)23-15-11-21(29)12-16-23/h9-16H,2-8,17-18H2,1H3,(H,34,35).
What are the key properties of 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid?
4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid has a molecular weight of 492.02 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetyl-[1-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohexyl]amino]benzoic acid is sourced from PubChem (CID 91518384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).