9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C20H30N4O2 — CID 72890458

IUPAC9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C20H30N4O2/c1-4-11-24-14-20(8-7-19(24)26)9-12-23(13-10-20)18(25)6-5-17-15(2)16(3)21-22-17/h4H,1,5-14H2,2-3H3,(H,21,22)
InChIKeyRSFZYQXFDWUWPS-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.38
Rot. Bonds5

About 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72890458) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72890458
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2
InChIInChI=1S/C20H30N4O2/c1-4-11-24-14-20(8-7-19(24)26)9-12-23(13-10-20)18(25)6-5-17-15(2)16(3)21-22-17/h4H,1,5-14H2,2-3H3,(H,21,22)
InChIKeyRSFZYQXFDWUWPS-UHFFFAOYSA-N
XLogP2.38
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72890458) is 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(C(=O)CCc1n[nH]c(C)c1C)CC2.
What is the InChIKey of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RSFZYQXFDWUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-11-24-14-20(8-7-19(24)26)9-12-23(13-10-20)18(25)6-5-17-15(2)16(3)21-22-17/h4H,1,5-14H2,2-3H3,(H,21,22).
What are the key properties of 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 358.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72890458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).