(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone

C22H30N4O — CID 72859563

IUPAC(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCCN1CC(c2ccccc2)CC2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C22H30N4O/c1-3-25-16-19(18-7-5-4-6-8-18)13-22(17-25)9-11-26(12-10-22)21(27)20-14-23-24(2)15-20/h4-8,14-15,19H,3,9-13,16-17H2,1-2H3
InChIKeyJICBBVSNHLQURP-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.15
Rot. Bonds3

About (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone

(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 72859563) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID72859563
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCCN1CC(c2ccccc2)CC2(CCN(C(=O)c3cnn(C)c3)CC2)C1
InChIInChI=1S/C22H30N4O/c1-3-25-16-19(18-7-5-4-6-8-18)13-22(17-25)9-11-26(12-10-22)21(27)20-14-23-24(2)15-20/h4-8,14-15,19H,3,9-13,16-17H2,1-2H3
InChIKeyJICBBVSNHLQURP-UHFFFAOYSA-N
XLogP3.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24793812
N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
N-[(4-methylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168274944
N-[(2,6-dimethylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168285019
[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 24792092
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 16189158
(4-tert-butylphenyl){1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone
CID 16189784
(4-tert-butylphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 16190561
1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24790341
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24790670
1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24819302
(1-Methylpyrazol-4-yl)-[3-(5-methyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110257138

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone (CID 72859563) is (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone is CCN1CC(c2ccccc2)CC2(CCN(C(=O)c3cnn(C)c3)CC2)C1.
What is the InChIKey of (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JICBBVSNHLQURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-3-25-16-19(18-7-5-4-6-8-18)13-22(17-25)9-11-26(12-10-22)21(27)20-14-23-24(2)15-20/h4-8,14-15,19H,3,9-13,16-17H2,1-2H3.
What are the key properties of (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone?
(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 366.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 72859563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).