4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal

C12H16N2O2 — CID 170482580

IUPAC4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal
SMILESO=CCC=Cc1cnn([C@@H]2CCCCO2)c1
InChIInChI=1S/C12H16N2O2/c15-7-3-1-5-11-9-13-14(10-11)12-6-2-4-8-16-12/h1,5,7,9-10,12H,2-4,6,8H2/t12-/m0/s1
InChIKeyHMDRAWXDNZFPDM-LBPRGKRZSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds4

About 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal

4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal (PubChem CID 170482580) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal.

Molecular Properties

Compound Name4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal
PubChem CID170482580
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal
SMILESO=CCC=Cc1cnn([C@@H]2CCCCO2)c1
InChIInChI=1S/C12H16N2O2/c15-7-3-1-5-11-9-13-14(10-11)12-6-2-4-8-16-12/h1,5,7,9-10,12H,2-4,6,8H2/t12-/m0/s1
InChIKeyHMDRAWXDNZFPDM-LBPRGKRZSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
CID 139469066
ethyl 3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]prop-2-enoate
CID 169480906
4-chloro-1-[(2S)-oxan-2-yl]pyrazole
CID 124506510
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
ethane;4-methyl-1-(oxan-2-yl)pyrazole
CID 145071415
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyrimidine
CID 126433846
4-bromo-1-(oxolan-2-yl)pyrazole
CID 130806899
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
tert-butyl N-[3-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810232
2-[1-(oxan-2-yl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 174999751

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal?
The IUPAC name of 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal (CID 170482580) is 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal.
What is the SMILES notation for 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal?
The canonical SMILES for 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal is O=CCC=Cc1cnn([C@@H]2CCCCO2)c1.
What is the InChIKey of 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal?
The InChIKey is HMDRAWXDNZFPDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-7-3-1-5-11-9-13-14(10-11)12-6-2-4-8-16-12/h1,5,7,9-10,12H,2-4,6,8H2/t12-/m0/s1.
What are the key properties of 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal?
4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal has a molecular weight of 220.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal is sourced from PubChem (CID 170482580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).