2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

C21H25N5O — CID 69019085

IUPAC2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(N3CCNCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H25N5O/c1-14-20-18(11-21(2,3)12-19(20)27)26(24-14)16-5-4-15(13-22)17(10-16)25-8-6-23-7-9-25/h4-5,10,23H,6-9,11-12H2,1-3H3
InChIKeyODJOVZBVYFJHBH-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.62
Rot. Bonds2

About 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (PubChem CID 69019085) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
PubChem CID69019085
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(N3CCNCC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H25N5O/c1-14-20-18(11-21(2,3)12-19(20)27)26(24-14)16-5-4-15(13-22)17(10-16)25-8-6-23-7-9-25/h4-5,10,23H,6-9,11-12H2,1-3H3
InChIKeyODJOVZBVYFJHBH-UHFFFAOYSA-N
XLogP2.62
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 118214926
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 151304603
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
CID 69019314
1-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 46364400
2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile
CID 158865341
1-(2-chlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 607612
1-(2,5-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 5091282
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 715222
2-propan-2-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 118214932
benzamide;[1-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]piperidin-4-yl] 2-aminoacetate
CID 174501629
3,6,6-trimethyl-1-(2-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
CID 624659

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The IUPAC name of 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (CID 69019085) is 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.
What is the SMILES notation for 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The canonical SMILES for 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is Cc1nn(-c2ccc(C#N)c(N3CCNCC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The InChIKey is ODJOVZBVYFJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-20-18(11-21(2,3)12-19(20)27)26(24-14)16-5-4-15(13-22)17(10-16)25-8-6-23-7-9-25/h4-5,10,23H,6-9,11-12H2,1-3H3.
What are the key properties of 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is sourced from PubChem (CID 69019085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).