5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde

C9H12N2O2 — CID 115092480

IUPAC5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(C2CCCOC2)[nH]n1
InChIInChI=1S/C9H12N2O2/c12-5-8-4-9(11-10-8)7-2-1-3-13-6-7/h4-5,7H,1-3,6H2,(H,10,11)
InChIKeyRIFZTOTUMZCUNW-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.12
Rot. Bonds2

About 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde

5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde (PubChem CID 115092480) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde
PubChem CID115092480
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde
SMILESO=Cc1cc(C2CCCOC2)[nH]n1
InChIInChI=1S/C9H12N2O2/c12-5-8-4-9(11-10-8)7-2-1-3-13-6-7/h4-5,7H,1-3,6H2,(H,10,11)
InChIKeyRIFZTOTUMZCUNW-UHFFFAOYSA-N
XLogP1.12
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(oxan-3-yl)-1H-pyrazol-3-amine
CID 63015423
2-cyclopropyl-N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]acetamide
CID 167905190
5-(oxan-3-yl)-1H-pyrrole-2-carbaldehyde
CID 82409581
5-(1-methylpiperidin-4-yl)-1H-pyrazole-3-carbaldehyde
CID 115092267
N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]-1,2-oxazole-3-carboxamide
CID 136538736
1-[5-(oxolan-3-yl)-1H-pyrazol-3-yl]ethanone
CID 115092194
N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxamide
CID 136543616
1-[5-[(3S)-oxan-3-yl]-1H-pyrazol-3-yl]-6-piperidin-4-yloxy-2H-pyrazine
CID 178069702
2-(3-ethylsulfonylphenyl)-N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]acetamide
CID 166220350
(1S)-1-[5-(oxolan-3-yl)-1H-pyrazol-3-yl]ethanamine
CID 82408330
5-bromo-2-(oxan-3-yl)-1H-pyridin-4-one
CID 172993108
6-(oxan-3-yl)-1H-pyridin-2-one
CID 172992133

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde (CID 115092480) is 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde is O=Cc1cc(C2CCCOC2)[nH]n1.
What is the InChIKey of 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde?
The InChIKey is RIFZTOTUMZCUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-5-8-4-9(11-10-8)7-2-1-3-13-6-7/h4-5,7H,1-3,6H2,(H,10,11).
What are the key properties of 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde?
5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-yl)-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 115092480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).