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

C26H29ClN2O4 — CID 146676374

IUPAC(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C26H29ClN2O4/c1-26(25(32)33)11-9-17(10-12-26)23-19-8-5-15(14-30)13-21(19)29(28-23)24(31)22-18(16-6-7-16)3-2-4-20(22)27/h2-4,9,15-16,30H,5-8,10-14H2,1H3,(H,32,33)/t15?,26-/m0/s1
InChIKeyPKYUXKXOJJLLPC-SUDJFYTKSA-N
MW468.98 g/mol
LogP4.86
Rot. Bonds5

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

(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 146676374) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID146676374
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)CC1
InChIInChI=1S/C26H29ClN2O4/c1-26(25(32)33)11-9-17(10-12-26)23-19-8-5-15(14-30)13-21(19)29(28-23)24(31)22-18(16-6-7-16)3-2-4-20(22)27/h2-4,9,15-16,30H,5-8,10-14H2,1H3,(H,32,33)/t15?,26-/m0/s1
InChIKeyPKYUXKXOJJLLPC-SUDJFYTKSA-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 (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 146676374) is (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is C[C@]1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(CO)C3)CC1.
What is the InChIKey of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PKYUXKXOJJLLPC-SUDJFYTKSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-26(25(32)33)11-9-17(10-12-26)23-19-8-5-15(14-30)13-21(19)29(28-23)24(31)22-18(16-6-7-16)3-2-4-20(22)27/h2-4,9,15-16,30H,5-8,10-14H2,1H3,(H,32,33)/t15?,26-/m0/s1.
What are the key properties of (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?
(1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-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 (1R)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(hydroxymethyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 146676374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).