1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C16H25N5O — CID 56748081

IUPAC1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCn1cc(CN2CCC3(CC2)C(=O)NCCN3C)cn1
InChIInChI=1S/C16H25N5O/c1-3-7-21-13-14(11-18-21)12-20-8-4-16(5-9-20)15(22)17-6-10-19(16)2/h3,11,13H,1,4-10,12H2,2H3,(H,17,22)
InChIKeyJWRZZUWTZNQMQN-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.47
Rot. Bonds4

About 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56748081) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56748081
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC=CCn1cc(CN2CCC3(CC2)C(=O)NCCN3C)cn1
InChIInChI=1S/C16H25N5O/c1-3-7-21-13-14(11-18-21)12-20-8-4-16(5-9-20)15(22)17-6-10-19(16)2/h3,11,13H,1,4-10,12H2,2H3,(H,17,22)
InChIKeyJWRZZUWTZNQMQN-UHFFFAOYSA-N
XLogP0.47
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56752092
3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746476
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
(4R)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151517
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151516
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70774741
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
(4S)-4-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97384106
[(3R)-3-(2-methoxyethyl)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 97143419
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
CID 72902704
2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56748081) is 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is C=CCn1cc(CN2CCC3(CC2)C(=O)NCCN3C)cn1.
What is the InChIKey of 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is JWRZZUWTZNQMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-3-7-21-13-14(11-18-21)12-20-8-4-16(5-9-20)15(22)17-6-10-19(16)2/h3,11,13H,1,4-10,12H2,2H3,(H,17,22).
What are the key properties of 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 303.41 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56748081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).