1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C12H18N4O — CID 114238895

IUPAC1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCn1ccc(CNC2CC(=O)N3CCCC23)n1
InChIInChI=1S/C12H18N4O/c1-15-6-4-9(14-15)8-13-10-7-12(17)16-5-2-3-11(10)16/h4,6,10-11,13H,2-3,5,7-8H2,1H3
InChIKeyCTOBYJCPYCISQP-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.27
Rot. Bonds3

About 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 114238895) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID114238895
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCn1ccc(CNC2CC(=O)N3CCCC23)n1
InChIInChI=1S/C12H18N4O/c1-15-6-4-9(14-15)8-13-10-7-12(17)16-5-2-3-11(10)16/h4,6,10-11,13H,2-3,5,7-8H2,1H3
InChIKeyCTOBYJCPYCISQP-UHFFFAOYSA-N
XLogP0.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methyl-1H-pyrazol-5-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 77094962
N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-pyrrolidin-1-ylbutanamide
CID 91770366
(4R,5R)-4-amino-1-methyl-5-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-2-one
CID 119031222
(4R,5R)-4-amino-1-cyclopropyl-5-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-2-one
CID 119056816
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyrazol-1-ylpropanamide
CID 128973370
2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]acetamide
CID 128974771
N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide
CID 45188196
3-[5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl(formyl)amino]-N-methylpropanamide;ethane
CID 153623145
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(3-methylpyrazol-1-yl)propanamide
CID 19537083
N-[1-(dipentylamino)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555822
3-(3-methylpyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19555830
N-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555904

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 114238895) is 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cn1ccc(CNC2CC(=O)N3CCCC23)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is CTOBYJCPYCISQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-15-6-4-9(14-15)8-13-10-7-12(17)16-5-2-3-11(10)16/h4,6,10-11,13H,2-3,5,7-8H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 234.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methylamino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 114238895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).