3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one

C20H20ClN3O — CID 57403737

IUPAC3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccc[nH]2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C20H20ClN3O/c1-12-6-7-13(9-14(12)21)19-18-15(10-20(2,3)11-16(18)25)23-24(19)17-5-4-8-22-17/h4-9,22H,10-11H2,1-3H3
InChIKeyUXBAPGGYJMNERJ-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.98
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one

3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one (PubChem CID 57403737) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one
PubChem CID57403737
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccc[nH]2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C20H20ClN3O/c1-12-6-7-13(9-14(12)21)19-18-15(10-20(2,3)11-16(18)25)23-24(19)17-5-4-8-22-17/h4-9,22H,10-11H2,1-3H3
InChIKeyUXBAPGGYJMNERJ-UHFFFAOYSA-N
XLogP4.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one (CID 57403737) is 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one is Cc1ccc(-c2c3c(nn2-c2ccc[nH]2)CC(C)(C)CC3=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one?
The InChIKey is UXBAPGGYJMNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-12-6-7-13(9-14(12)21)19-18-15(10-20(2,3)11-16(18)25)23-24(19)17-5-4-8-22-17/h4-9,22H,10-11H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one?
3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one has a molecular weight of 353.85 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-(1H-pyrrol-2-yl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57403737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).