2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile

C19H21N5O — CID 97400033

IUPAC2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(CC#N)c2ccccc23)n[nH]1
InChIInChI=1S/C19H21N5O/c1-14-12-16(22-21-14)18(25)23-9-6-19(7-10-23)13-24(11-8-20)17-5-3-2-4-15(17)19/h2-5,12H,6-7,9-11,13H2,1H3,(H,21,22)
InChIKeyBMXPRIYDERDZSW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.24
Rot. Bonds2

About 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile

2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile (PubChem CID 97400033) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
PubChem CID97400033
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(CC#N)c2ccccc23)n[nH]1
InChIInChI=1S/C19H21N5O/c1-14-12-16(22-21-14)18(25)23-9-6-19(7-10-23)13-24(11-8-20)17-5-3-2-4-15(17)19/h2-5,12H,6-7,9-11,13H2,1H3,(H,21,22)
InChIKeyBMXPRIYDERDZSW-UHFFFAOYSA-N
XLogP2.24
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[1-(cyclopropylmethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857695
2-[(5S)-2-(5-methyl-1H-pyrazole-3-carbonyl)-10-oxo-9-propan-2-yl-2,6,9-triazaspiro[4.5]decan-6-yl]acetonitrile
CID 97495298
[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56905411
(4-ethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 53017422
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 110328575
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
(4-ethylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20910824
(5-methyl-1H-pyrazol-3-yl)-[3-(phenoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
CID 154582159
[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazol-3-yl]-[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95202402
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42289465
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 87021241

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile?
The IUPAC name of 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile (CID 97400033) is 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile.
What is the SMILES notation for 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile?
The canonical SMILES for 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile is Cc1cc(C(=O)N2CCC3(CC2)CN(CC#N)c2ccccc23)n[nH]1.
What is the InChIKey of 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile?
The InChIKey is BMXPRIYDERDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-12-16(22-21-14)18(25)23-9-6-19(7-10-23)13-24(11-8-20)17-5-3-2-4-15(17)19/h2-5,12H,6-7,9-11,13H2,1H3,(H,21,22).
What are the key properties of 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile?
2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile is sourced from PubChem (CID 97400033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).