2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde

C15H16N2O2 — CID 166449674

IUPAC2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCn1cc(-c2cccc(C=O)c2OCC2CC2)cn1
InChIInChI=1S/C15H16N2O2/c1-17-8-13(7-16-17)14-4-2-3-12(9-18)15(14)19-10-11-5-6-11/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyDTQPDTKKMWEIKU-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.69
Rot. Bonds5

About 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde

2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde (PubChem CID 166449674) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde
PubChem CID166449674
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCn1cc(-c2cccc(C=O)c2OCC2CC2)cn1
InChIInChI=1S/C15H16N2O2/c1-17-8-13(7-16-17)14-4-2-3-12(9-18)15(14)19-10-11-5-6-11/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyDTQPDTKKMWEIKU-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.69
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

[1-(tert-butyl)-1H-pyrazol-4-yl][2-(3-fluoropropoxy)phenyl]methanone
CID 2768408
4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
CID 795473
2-(Aminomethyl)-6-(1-methylpyrazol-4-yl)chromen-4-one;hydrochloride
CID 126484806
2-ethoxy-3-fluoro-N-methyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 72118858
(2-Methoxyphenyl)-(4-methylpyrazol-1-yl)methanone
CID 1246007
N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 56748118
Methyl 2-{[(4-fluorophenyl)methyl]oxy}-5-{1-[2-(methyloxy)ethyl]-1H-pyrazol-4-yl}benzoate
CID 67108000
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 67108246
(4-Fluorophenyl)methyl 2-{[(4-fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)benzoate
CID 68108578
Methyl 2-[(4-fluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)benzoate
CID 72698514
2-Fluoro-6-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methoxy]benzaldehyde
CID 86273139
2-[[2-(2-Ethylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
CID 86273387

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde (CID 166449674) is 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde is Cn1cc(-c2cccc(C=O)c2OCC2CC2)cn1.
What is the InChIKey of 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde?
The InChIKey is DTQPDTKKMWEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-17-8-13(7-16-17)14-4-2-3-12(9-18)15(14)19-10-11-5-6-11/h2-4,7-9,11H,5-6,10H2,1H3.
What are the key properties of 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde?
2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde has a molecular weight of 256.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-3-(1-methylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 166449674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).