4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile

C25H27N5O — CID 142544570

IUPAC4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
SMILESCc1ccc(-n2nc(C(=O)N3CCC[C@@H](N(C)C)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H27N5O/c1-18-6-12-21(13-7-18)30-24(20-10-8-19(16-26)9-11-20)15-23(27-30)25(31)29-14-4-5-22(17-29)28(2)3/h6-13,15,22H,4-5,14,17H2,1-3H3/t22-/m1/s1
InChIKeyPRHVJUKPPZCJKT-JOCHJYFZSA-N
MW413.53 g/mol
LogP3.89
Rot. Bonds4

About 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile

4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile (PubChem CID 142544570) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
PubChem CID142544570
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
SMILESCc1ccc(-n2nc(C(=O)N3CCC[C@@H](N(C)C)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H27N5O/c1-18-6-12-21(13-7-18)30-24(20-10-8-19(16-26)9-11-20)15-23(27-30)25(31)29-14-4-5-22(17-29)28(2)3/h6-13,15,22H,4-5,14,17H2,1-3H3/t22-/m1/s1
InChIKeyPRHVJUKPPZCJKT-JOCHJYFZSA-N
XLogP3.89
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
[3-(dimethylamino)piperidin-1-yl]-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 56560638
[(3R)-1-[5-(4-cyanophenyl)-1-(4-cyclopropylphenyl)pyrazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 138473592
4-[1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]benzonitrile
CID 175014437
4-[3-(3-aminopiperidine-1-carbonyl)-1-quinolin-6-ylpyrazol-5-yl]benzonitrile
CID 175014991
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
CID 142544607
[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110372815
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
tert-butyl 3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118917307
tert-butyl (3S)-3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121289768

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile (CID 142544570) is 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile is Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N(C)C)C3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
The InChIKey is PRHVJUKPPZCJKT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N5O/c1-18-6-12-21(13-7-18)30-24(20-10-8-19(16-26)9-11-20)15-23(27-30)25(31)29-14-4-5-22(17-29)28(2)3/h6-13,15,22H,4-5,14,17H2,1-3H3/t22-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile?
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 142544570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).