5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde

C9H6Cl2N2OS — CID 126504370

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde
SMILESCn1ncc(Cl)c1-c1cc(C=O)sc1Cl
InChIInChI=1S/C9H6Cl2N2OS/c1-13-8(7(10)3-12-13)6-2-5(4-14)15-9(6)11/h2-4H,1H3
InChIKeyZSJHQPYQNZRJTI-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.27
Rot. Bonds2

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde (PubChem CID 126504370) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde
PubChem CID126504370
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde
SMILESCn1ncc(Cl)c1-c1cc(C=O)sc1Cl
InChIInChI=1S/C9H6Cl2N2OS/c1-13-8(7(10)3-12-13)6-2-5(4-14)15-9(6)11/h2-4H,1H3
InChIKeyZSJHQPYQNZRJTI-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde (CID 126504370) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde is Cn1ncc(Cl)c1-c1cc(C=O)sc1Cl.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde?
The InChIKey is ZSJHQPYQNZRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c1-13-8(7(10)3-12-13)6-2-5(4-14)15-9(6)11/h2-4H,1H3.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde has a molecular weight of 261.13 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 126504370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).