4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C26H29ClN2O4 — CID 139292289

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C26H29ClN2O4/c1-14(30)18-11-12-20-22(13-18)29(28-24(20)16-7-9-17(10-8-16)26(32)33)25(31)23-19(15-5-6-15)3-2-4-21(23)27/h2-4,7,14-15,17-18,30H,5-6,8-13H2,1H3,(H,32,33)
InChIKeyUAMYAXYVHUPSFO-UHFFFAOYSA-N
MW468.98 g/mol
LogP4.86
Rot. Bonds5

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 139292289) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID139292289
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C26H29ClN2O4/c1-14(30)18-11-12-20-22(13-18)29(28-24(20)16-7-9-17(10-8-16)26(32)33)25(31)23-19(15-5-6-15)3-2-4-21(23)27/h2-4,7,14-15,17-18,30H,5-6,8-13H2,1H3,(H,32,33)
InChIKeyUAMYAXYVHUPSFO-UHFFFAOYSA-N
XLogP4.86
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.86
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)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 139292289) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CC(O)C1CCc2c(C3=CCC(C(=O)O)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UAMYAXYVHUPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-14(30)18-11-12-20-22(13-18)29(28-24(20)16-7-9-17(10-8-16)26(32)33)25(31)23-19(15-5-6-15)3-2-4-21(23)27/h2-4,7,14-15,17-18,30H,5-6,8-13H2,1H3,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 468.98 g/mol, XLogP of 4.86, 5 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)-6-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 139292289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).