1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde

C16H14N2O2S — CID 114798133

IUPAC1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCOc1ccsc1-c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C16H14N2O2S/c1-20-14-7-8-21-16(14)15-13(11-19)10-18(17-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyTXSLFZOWIPTUPP-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.48
Rot. Bonds5

About 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde

1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 114798133) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID114798133
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCOc1ccsc1-c1nn(Cc2ccccc2)cc1C=O
InChIInChI=1S/C16H14N2O2S/c1-20-14-7-8-21-16(14)15-13(11-19)10-18(17-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChIKeyTXSLFZOWIPTUPP-UHFFFAOYSA-N
XLogP3.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.48
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-ethyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798185
1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 63992446
3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 114798080
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
1-(3-fluorophenyl)-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798221
1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
CID 139675183
1-benzyl-3-chloro-5-methoxypyridazin-4-one
CID 86686560
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 2526128
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 17429834

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde (CID 114798133) is 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde is COc1ccsc1-c1nn(Cc2ccccc2)cc1C=O.
What is the InChIKey of 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is TXSLFZOWIPTUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-14-7-8-21-16(14)15-13(11-19)10-18(17-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3.
What are the key properties of 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde?
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 298.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 114798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).