3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde

C11H9ClN2O — CID 81145461

IUPAC3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde
SMILESCc1cnn(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C11H9ClN2O/c1-8-5-13-14(6-8)11-3-2-9(7-15)4-10(11)12/h2-7H,1H3
InChIKeySQEQJUCOCCOUEZ-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.65
Rot. Bonds2

About 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde

3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde (PubChem CID 81145461) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde
PubChem CID81145461
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde
SMILESCc1cnn(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C11H9ClN2O/c1-8-5-13-14(6-8)11-3-2-9(7-15)4-10(11)12/h2-7H,1H3
InChIKeySQEQJUCOCCOUEZ-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde (CID 81145461) is 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde is Cc1cnn(-c2ccc(C=O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde?
The InChIKey is SQEQJUCOCCOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-8-5-13-14(6-8)11-3-2-9(7-15)4-10(11)12/h2-7H,1H3.
What are the key properties of 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde?
3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde has a molecular weight of 220.66 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 81145461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).