1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde

C14H16N2O3 — CID 46398481

IUPAC1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCOc2ccccc2)c1C=O
InChIInChI=1S/C14H16N2O3/c1-11-13(10-17)14(16(2)15-11)19-9-8-18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyWKORHXRXOBPWOA-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.00
Rot. Bonds6

About 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde (PubChem CID 46398481) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde
PubChem CID46398481
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCOc2ccccc2)c1C=O
InChIInChI=1S/C14H16N2O3/c1-11-13(10-17)14(16(2)15-11)19-9-8-18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyWKORHXRXOBPWOA-UHFFFAOYSA-N
XLogP2.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethoxyethoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 46398505
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
CID 62074801
1,3-dimethyl-5-(2-methylpentoxy)pyrazole-4-carbaldehyde
CID 103284063
5-(2-butan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 43122073
5-methyl-6-(2-phenoxyethoxy)pyridine-3-carbaldehyde
CID 80631732
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
1,3-dimethyl-5-quinolin-7-yloxypyrazole-4-carbaldehyde
CID 107314064
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834
5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 28951562
1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde
CID 86155316
3-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 54794840
2-methyl-3-(2-phenoxyethoxy)pyridine
CID 59416564

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde (CID 46398481) is 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde is Cc1nn(C)c(OCCOc2ccccc2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde?
The InChIKey is WKORHXRXOBPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-11-13(10-17)14(16(2)15-11)19-9-8-18-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-phenoxyethoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 46398481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).