4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile

C26H27N5O — CID 175014437

IUPAC4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile
SMILESCNC1CCCN(C(=O)c2cc(-c3ccc(C#N)cc3)n(-c3ccc4c(c3)CCC4)n2)C1
InChIInChI=1S/C26H27N5O/c1-28-22-6-3-13-30(17-22)26(32)24-15-25(20-9-7-18(16-27)8-10-20)31(29-24)23-12-11-19-4-2-5-21(19)14-23/h7-12,14-15,22,28H,2-6,13,17H2,1H3
InChIKeyYJJVLILTBWKCKZ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.72
Rot. Bonds4

About 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile

4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile (PubChem CID 175014437) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile
PubChem CID175014437
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile
SMILESCNC1CCCN(C(=O)c2cc(-c3ccc(C#N)cc3)n(-c3ccc4c(c3)CCC4)n2)C1
InChIInChI=1S/C26H27N5O/c1-28-22-6-3-13-30(17-22)26(32)24-15-25(20-9-7-18(16-27)8-10-20)31(29-24)23-12-11-19-4-2-5-21(19)14-23/h7-12,14-15,22,28H,2-6,13,17H2,1H3
InChIKeyYJJVLILTBWKCKZ-UHFFFAOYSA-N
XLogP3.72
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[5-(4-cyanophenyl)-1-(4-cyclopropylphenyl)pyrazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 138473592
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570
4-[3-(3-aminopiperidine-1-carbonyl)-1-quinolin-6-ylpyrazol-5-yl]benzonitrile
CID 175014991
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 155762390
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
CID 142544607
tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 167924767
5-(4-cyanophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735618
2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile (CID 175014437) is 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile is CNC1CCCN(C(=O)c2cc(-c3ccc(C#N)cc3)n(-c3ccc4c(c3)CCC4)n2)C1.
What is the InChIKey of 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile?
The InChIKey is YJJVLILTBWKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-28-22-6-3-13-30(17-22)26(32)24-15-25(20-9-7-18(16-27)8-10-20)31(29-24)23-12-11-19-4-2-5-21(19)14-23/h7-12,14-15,22,28H,2-6,13,17H2,1H3.
What are the key properties of 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile?
4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile has a molecular weight of 425.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 175014437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).