3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde

C9H7ClN2OS — CID 82115185

IUPAC3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2ccc(Cl)s2)c1C=O
InChIInChI=1S/C9H7ClN2OS/c1-5-6(4-13)9(12-11-5)7-2-3-8(10)14-7/h2-4H,1H3,(H,11,12)
InChIKeyYFHCDWAYGOFBTL-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.91
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde

3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde (PubChem CID 82115185) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
PubChem CID82115185
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2ccc(Cl)s2)c1C=O
InChIInChI=1S/C9H7ClN2OS/c1-5-6(4-13)9(12-11-5)7-2-3-8(10)14-7/h2-4H,1H3,(H,11,12)
InChIKeyYFHCDWAYGOFBTL-UHFFFAOYSA-N
XLogP2.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chlorothiophen-2-yl)-2-methyl-1,3-thiazole-5-carbaldehyde
CID 82130310
3-(2,4-dimethylphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82113593
4-(5-chlorothiophen-2-yl)-2-(dimethylamino)-1,3-thiazole-5-carbaldehyde
CID 94697789
5-(5-chlorothiophen-2-yl)-4-methyl-1H-pyrazol-3-amine
CID 62276882
3-(5-chlorothiophen-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
CID 61272269
3-(2-fluoro-6-nitrophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 87294078
5-(5-chlorothiophen-2-yl)-4-iodo-1H-pyrrole-2-carbaldehyde
CID 10830793
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10265757
5-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carbaldehyde
CID 115005771
2-(5-chlorothiophen-2-yl)-5-methyl-1,3-thiazole
CID 59009299
3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde
CID 87294596
1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde (CID 82115185) is 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(-c2ccc(Cl)s2)c1C=O.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is YFHCDWAYGOFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-5-6(4-13)9(12-11-5)7-2-3-8(10)14-7/h2-4H,1H3,(H,11,12).
What are the key properties of 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 226.69 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-5-methyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82115185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).