(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one

C12H18N4O2 — CID 129413389

IUPAC(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one
SMILESC[C@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1
InChIInChI=1S/C12H18N4O2/c1-8-11(13)12(17)16(8)9-5-14-15(6-9)7-10-3-2-4-18-10/h5-6,8,10-11H,2-4,7,13H2,1H3/t8-,10-,11-/m0/s1
InChIKeyJOLUGHJPRCCJCV-LSJOCFKGSA-N
MW250.30 g/mol
LogP0.12
Rot. Bonds3

About (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one

(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one (PubChem CID 129413389) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one
PubChem CID129413389
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one
SMILESC[C@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1
InChIInChI=1S/C12H18N4O2/c1-8-11(13)12(17)16(8)9-5-14-15(6-9)7-10-3-2-4-18-10/h5-6,8,10-11H,2-4,7,13H2,1H3/t8-,10-,11-/m0/s1
InChIKeyJOLUGHJPRCCJCV-LSJOCFKGSA-N
XLogP0.12
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-4-methylazetidin-2-one
CID 112757939
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propan-2-amine
CID 62730979
4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]aniline
CID 63328036
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propan-1-ol
CID 62730194
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]formamide
CID 64992205
N,1-bis(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82835947
2,2,2-trifluoro-1-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]ethanone
CID 129379137
N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 129365474
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
1-hexyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037443
4-methyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 121145358
2-amino-3,3-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 76887991

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one (CID 129413389) is (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one is C[C@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1.
What is the InChIKey of (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one?
The InChIKey is JOLUGHJPRCCJCV-LSJOCFKGSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-11(13)12(17)16(8)9-5-14-15(6-9)7-10-3-2-4-18-10/h5-6,8,10-11H,2-4,7,13H2,1H3/t8-,10-,11-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one?
(3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]azetidin-2-one is sourced from PubChem (CID 129413389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).