3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

C18H21ClN2O2 — CID 5201576

IUPAC3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2
InChIInChI=1S/C18H21ClN2O2/c1-3-4-6-13-18-14(7-5-8-16(18)22)21(20-13)15-11-12(19)9-10-17(15)23-2/h9-11H,3-8H2,1-2H3
InChIKeyIIEHQKITGUDJAO-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.40
Rot. Bonds5

About 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one

3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 5201576) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID5201576
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2
InChIInChI=1S/C18H21ClN2O2/c1-3-4-6-13-18-14(7-5-8-16(18)22)21(20-13)15-11-12(19)9-10-17(15)23-2/h9-11H,3-8H2,1-2H3
InChIKeyIIEHQKITGUDJAO-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.40
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)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one (CID 5201576) is 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one is CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2.
What is the InChIKey of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is IIEHQKITGUDJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-3-4-6-13-18-14(7-5-8-16(18)22)21(20-13)15-11-12(19)9-10-17(15)23-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one?
3-butyl-1-(5-chloro-2-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 332.83 g/mol, XLogP of 4.40, 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)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 5201576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).