3-phenyl-2-(1H-pyrazol-4-yl)propanal

C12H12N2O — CID 174619368

IUPAC3-phenyl-2-(1H-pyrazol-4-yl)propanal
SMILESO=CC(Cc1ccccc1)c1cn[nH]c1
InChIInChI=1S/C12H12N2O/c15-9-11(12-7-13-14-8-12)6-10-4-2-1-3-5-10/h1-5,7-9,11H,6H2,(H,13,14)
InChIKeyVDDHQASRIQBMNT-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.93
Rot. Bonds4

About 3-phenyl-2-(1H-pyrazol-4-yl)propanal

3-phenyl-2-(1H-pyrazol-4-yl)propanal (PubChem CID 174619368) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-phenyl-2-(1H-pyrazol-4-yl)propanal.

Molecular Properties

Compound Name3-phenyl-2-(1H-pyrazol-4-yl)propanal
PubChem CID174619368
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-phenyl-2-(1H-pyrazol-4-yl)propanal
SMILESO=CC(Cc1ccccc1)c1cn[nH]c1
InChIInChI=1S/C12H12N2O/c15-9-11(12-7-13-14-8-12)6-10-4-2-1-3-5-10/h1-5,7-9,11H,6H2,(H,13,14)
InChIKeyVDDHQASRIQBMNT-UHFFFAOYSA-N
XLogP1.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-(1H-pyrazol-4-yl)propanamide
CID 91102712
N-methyl-2-phenyl-1-(1H-pyrazol-4-yl)ethanamine
CID 174738467
(2S)-2-amino-3-phenyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212809
(2R,3S)-3-amino-4-phenyl-1-[1-(1H-pyrazol-4-yl)propylamino]butan-2-ol
CID 66614400
N-(4-phenylbutan-2-yl)-1H-pyrazol-4-amine
CID 43540049
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(2S)-2-amino-3-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 93428558
2-benzylsulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856658
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 61136519
1,3-diphenylpropan-2-yl formate
CID 122547977
2-bromo-3-phenylpropanal;ethane
CID 90858202
2-benzyl-3-phenylbutanedial
CID 175505778

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(1H-pyrazol-4-yl)propanal?
The IUPAC name of 3-phenyl-2-(1H-pyrazol-4-yl)propanal (CID 174619368) is 3-phenyl-2-(1H-pyrazol-4-yl)propanal.
What is the SMILES notation for 3-phenyl-2-(1H-pyrazol-4-yl)propanal?
The canonical SMILES for 3-phenyl-2-(1H-pyrazol-4-yl)propanal is O=CC(Cc1ccccc1)c1cn[nH]c1.
What is the InChIKey of 3-phenyl-2-(1H-pyrazol-4-yl)propanal?
The InChIKey is VDDHQASRIQBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-9-11(12-7-13-14-8-12)6-10-4-2-1-3-5-10/h1-5,7-9,11H,6H2,(H,13,14).
What are the key properties of 3-phenyl-2-(1H-pyrazol-4-yl)propanal?
3-phenyl-2-(1H-pyrazol-4-yl)propanal has a molecular weight of 200.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(1H-pyrazol-4-yl)propanal is sourced from PubChem (CID 174619368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).