2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde

C9H12N2O2 — CID 130815204

IUPAC2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
SMILESCn1cc(C2OCCC2C=O)cn1
InChIInChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3
InChIKeyRUTFIYQYMWCDQV-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.70
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde

2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde (PubChem CID 130815204) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
PubChem CID130815204
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde
SMILESCn1cc(C2OCCC2C=O)cn1
InChIInChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3
InChIKeyRUTFIYQYMWCDQV-UHFFFAOYSA-N
XLogP0.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-amine;dihydrochloride
CID 86775431
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
CID 128887292
1,3-dihydroisoindol-2-yl-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanone
CID 128994244
3-(furan-2-yl)-4-[(E)-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 166243481
1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 71873043
trans-(1R,2R)-2-cyclopropyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 129400376
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
N-[(3-methylimidazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761416
1,2-dimethyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]imidazole-4-sulfonamide
CID 128972184
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 97075757

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The IUPAC name of 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde (CID 130815204) is 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde is Cn1cc(C2OCCC2C=O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
The InChIKey is RUTFIYQYMWCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-5-8(4-10-11)9-7(6-12)2-3-13-9/h4-7,9H,2-3H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde?
2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)oxolane-3-carbaldehyde is sourced from PubChem (CID 130815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).