3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde

C16H12N2O3S — CID 2798367

IUPAC3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(=O)c3cccs3)cc2C=O)cc1
InChIInChI=1S/C16H12N2O3S/c1-21-13-6-4-11(5-7-13)15-12(10-19)9-18(17-15)16(20)14-3-2-8-22-14/h2-10H,1H3
InChIKeyMHUYQSIGDNSOSP-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.12
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde

3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde (PubChem CID 2798367) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde
PubChem CID2798367
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(C(=O)c3cccs3)cc2C=O)cc1
InChIInChI=1S/C16H12N2O3S/c1-21-13-6-4-11(5-7-13)15-12(10-19)9-18(17-15)16(20)14-3-2-8-22-14/h2-10H,1H3
InChIKeyMHUYQSIGDNSOSP-UHFFFAOYSA-N
XLogP3.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde (CID 2798367) is 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde is COc1ccc(-c2nn(C(=O)c3cccs3)cc2C=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde?
The InChIKey is MHUYQSIGDNSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-13-6-4-11(5-7-13)15-12(10-19)9-18(17-15)16(20)14-3-2-8-22-14/h2-10H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde?
3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde has a molecular weight of 312.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2798367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).