3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C20H25ClN2O2 — CID 3985378

IUPAC3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25ClN2O2/c1-5-6-7-14-19-16(11-20(2,3)12-17(19)24)23(22-14)15-10-13(21)8-9-18(15)25-4/h8-10H,5-7,11-12H2,1-4H3
InChIKeyDSRVJKRBCPAVJG-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.03
Rot. Bonds5

About 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 3985378) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID3985378
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H25ClN2O2/c1-5-6-7-14-19-16(11-20(2,3)12-17(19)24)23(22-14)15-10-13(21)8-9-18(15)25-4/h8-10H,5-7,11-12H2,1-4H3
InChIKeyDSRVJKRBCPAVJG-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 3985378) is 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is DSRVJKRBCPAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-5-6-7-14-19-16(11-20(2,3)12-17(19)24)23(22-14)15-10-13(21)8-9-18(15)25-4/h8-10H,5-7,11-12H2,1-4H3.
What are the key properties of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 360.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 3985378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).