1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde

C13H14N2O3 — CID 118380635

IUPAC1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCOc1cccc(Cn2cc(C=O)cn2)c1OC
InChIInChI=1S/C13H14N2O3/c1-17-12-5-3-4-11(13(12)18-2)8-15-7-10(9-16)6-14-15/h3-7,9H,8H2,1-2H3
InChIKeyYPBYCLWUGHZPAW-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds5

About 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde

1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 118380635) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID118380635
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCOc1cccc(Cn2cc(C=O)cn2)c1OC
InChIInChI=1S/C13H14N2O3/c1-17-12-5-3-4-11(13(12)18-2)8-15-7-10(9-16)6-14-15/h3-7,9H,8H2,1-2H3
InChIKeyYPBYCLWUGHZPAW-UHFFFAOYSA-N
XLogP1.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde
CID 164719188
but-2-ynyl N-[1-[(2,3-dimethoxyphenyl)methyl]pyrazol-4-yl]carbamate
CID 3848041
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
1-[(2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409449
1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 43471151
propanal;1,2,3-trimethoxybenzene
CID 174975216
1-(2,3-dimethoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 19623107
[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-formylbenzoate
CID 71823659
1-(pyridin-2-ylmethyl)pyrazole-4-carbaldehyde
CID 118380728
1-[(2-phenylmethoxyphenyl)methoxymethyl]pyrazole-4-carbaldehyde
CID 140553339
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
1-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 55108884

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde (CID 118380635) is 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde is COc1cccc(Cn2cc(C=O)cn2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is YPBYCLWUGHZPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-12-5-3-4-11(13(12)18-2)8-15-7-10(9-16)6-14-15/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 246.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 118380635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).