5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde

C13H14N2O — CID 112709308

IUPAC5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1cccc(CCc2[nH]ncc2C=O)c1
InChIInChI=1S/C13H14N2O/c1-10-3-2-4-11(7-10)5-6-13-12(9-16)8-14-15-13/h2-4,7-9H,5-6H2,1H3,(H,14,15)
InChIKeyGNSNYTHZGRTKDI-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.32
Rot. Bonds4

About 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde

5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 112709308) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
PubChem CID112709308
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1cccc(CCc2[nH]ncc2C=O)c1
InChIInChI=1S/C13H14N2O/c1-10-3-2-4-11(7-10)5-6-13-12(9-16)8-14-15-13/h2-4,7-9H,5-6H2,1H3,(H,14,15)
InChIKeyGNSNYTHZGRTKDI-UHFFFAOYSA-N
XLogP2.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.32
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

2-(3-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 55062757
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565179
5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrazole
CID 69037485
4-[(3-methylphenyl)methyl]-1H-pyrrole-3-carbaldehyde
CID 82397823
1-[5-[(3-methylphenyl)methyl]-1H-pyrazol-4-yl]piperazine
CID 117210074
5-chloro-4-[2-(3-methylphenyl)ethylamino]-1H-pyridazin-6-one
CID 78989356
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565173
5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde
CID 82388352
2-(3-methylphenyl)ethanolate
CID 142208639
5-[2-(3-methylphenyl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 62314105

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde (CID 112709308) is 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde is Cc1cccc(CCc2[nH]ncc2C=O)c1.
What is the InChIKey of 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is GNSNYTHZGRTKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-3-2-4-11(7-10)5-6-13-12(9-16)8-14-15-13/h2-4,7-9H,5-6H2,1H3,(H,14,15).
What are the key properties of 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde?
5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 214.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 112709308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).