2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde

C12H12N2O — CID 123588781

IUPAC2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
SMILESO=CCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C12H12N2O/c15-8-5-11-3-1-4-12(9-11)10-14-7-2-6-13-14/h1-4,6-9H,5,10H2
InChIKeyDEQLNBAPNFSVMY-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.67
Rot. Bonds4

About 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde

2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde (PubChem CID 123588781) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
PubChem CID123588781
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
SMILESO=CCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C12H12N2O/c15-8-5-11-3-1-4-12(9-11)10-14-7-2-6-13-14/h1-4,6-9H,5,10H2
InChIKeyDEQLNBAPNFSVMY-UHFFFAOYSA-N
XLogP1.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(pyrazol-1-ylmethyl)phenol
CID 24745197
trimethyl-[3-(pyrazol-1-ylmethyl)phenyl]silane
CID 141433506
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
6-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 133313975
2-[methyl-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]amino]acetic acid
CID 91792545
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
CID 142326100
12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carbaldehyde
CID 145206906
1-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119744676
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 166598531
4-benzyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole
CID 163305240

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde (CID 123588781) is 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde is O=CCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde?
The InChIKey is DEQLNBAPNFSVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-8-5-11-3-1-4-12(9-11)10-14-7-2-6-13-14/h1-4,6-9H,5,10H2.
What are the key properties of 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde?
2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde has a molecular weight of 200.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde is sourced from PubChem (CID 123588781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).