4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C22H21ClN2O2 — CID 118215955

IUPAC4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1Cn1nc(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C22H21ClN2O2/c1-14-5-4-7-19(23)18(14)13-25-20-8-3-2-6-17(20)21(24-25)15-9-11-16(12-10-15)22(26)27/h2-9,16H,10-13H2,1H3,(H,26,27)
InChIKeyLMGGKSNGEYAROQ-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.31
Rot. Bonds4

About 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 118215955) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID118215955
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cccc(Cl)c1Cn1nc(C2=CCC(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C22H21ClN2O2/c1-14-5-4-7-19(23)18(14)13-25-20-8-3-2-6-17(20)21(24-25)15-9-11-16(12-10-15)22(26)27/h2-9,16H,10-13H2,1H3,(H,26,27)
InChIKeyLMGGKSNGEYAROQ-UHFFFAOYSA-N
XLogP5.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 118215955) is 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is Cc1cccc(Cl)c1Cn1nc(C2=CCC(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LMGGKSNGEYAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-14-5-4-7-19(23)18(14)13-25-20-8-3-2-6-17(20)21(24-25)15-9-11-16(12-10-15)22(26)27/h2-9,16H,10-13H2,1H3,(H,26,27).
What are the key properties of 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 380.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-6-methylphenyl)methyl]indazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 118215955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).