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

C17H24N6O2 — CID 97495298

IUPAC2-[(5S)-2-(5-methyl-1H-pyrazole-3-carbonyl)-10-oxo-9-propan-2-yl-2,6,9-triazaspiro[4.5]decan-6-yl]acetonitrile
SMILESCc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)n[nH]1
InChIInChI=1S/C17H24N6O2/c1-12(2)23-9-8-22(7-5-18)17(16(23)25)4-6-21(11-17)15(24)14-10-13(3)19-20-14/h10,12H,4,6-9,11H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyVXDXVBUFGYTAJU-KRWDZBQOSA-N
MW344.42 g/mol
LogP0.38
Rot. Bonds3

About 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

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 (PubChem CID 97495298) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5S)-2-(5-methyl-1H-pyrazole-3-carbonyl)-10-oxo-9-propan-2-yl-2,6,9-triazaspiro[4.5]decan-6-yl]acetonitrile
PubChem CID97495298
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name2-[(5S)-2-(5-methyl-1H-pyrazole-3-carbonyl)-10-oxo-9-propan-2-yl-2,6,9-triazaspiro[4.5]decan-6-yl]acetonitrile
SMILESCc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)n[nH]1
InChIInChI=1S/C17H24N6O2/c1-12(2)23-9-8-22(7-5-18)17(16(23)25)4-6-21(11-17)15(24)14-10-13(3)19-20-14/h10,12H,4,6-9,11H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyVXDXVBUFGYTAJU-KRWDZBQOSA-N
XLogP0.38
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-(5-methyl-1H-pyrazole-3-carbonyl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
CID 97495284
2-[1'-(5-methyl-1H-pyrazole-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]acetonitrile
CID 97400033
(5S)-2-(1-methylpyrrole-2-carbonyl)-9-propan-2-yl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
CID 97495285
(4-ethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 53017422
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42289465
[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95229385
(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56759251
(5S)-2-(4-methylphenyl)-7-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97398955
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 120805659
8-(5-methyl-1H-pyrazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72900384
(4-ethylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20910824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)n[nH]1.
What is the InChIKey of 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?
The InChIKey is VXDXVBUFGYTAJU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(2)23-9-8-22(7-5-18)17(16(23)25)4-6-21(11-17)15(24)14-10-13(3)19-20-14/h10,12H,4,6-9,11H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.42 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97495298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).