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

C21H20ClN3O — CID 57396744

IUPAC3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccncc2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C21H20ClN3O/c1-13-4-5-14(10-16(13)22)20-19-17(11-21(2,3)12-18(19)26)24-25(20)15-6-8-23-9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyJZZAWVLRZWYBSO-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.05
Rot. Bonds2

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

3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one (PubChem CID 57396744) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one
PubChem CID57396744
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one
SMILESCc1ccc(-c2c3c(nn2-c2ccncc2)CC(C)(C)CC3=O)cc1Cl
InChIInChI=1S/C21H20ClN3O/c1-13-4-5-14(10-16(13)22)20-19-17(11-21(2,3)12-18(19)26)24-25(20)15-6-8-23-9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyJZZAWVLRZWYBSO-UHFFFAOYSA-N
XLogP5.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one (CID 57396744) is 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one is Cc1ccc(-c2c3c(nn2-c2ccncc2)CC(C)(C)CC3=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one?
The InChIKey is JZZAWVLRZWYBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-13-4-5-14(10-16(13)22)20-19-17(11-21(2,3)12-18(19)26)24-25(20)15-6-8-23-9-7-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one?
3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one has a molecular weight of 365.86 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).