1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

C17H19ClN2O2 — CID 3478916

IUPAC1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C17H19ClN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-4-6-12(18)7-5-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20)
InChIKeyTUSGHQTZYMNUON-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.02
Rot. Bonds2

About 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 3478916) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID3478916
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C17H19ClN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-4-6-12(18)7-5-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20)
InChIKeyTUSGHQTZYMNUON-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 3478916) is 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O.
What is the InChIKey of 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is TUSGHQTZYMNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-4-6-12(18)7-5-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20).
What are the key properties of 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 318.80 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 3478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).