1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde

C14H15ClN2O — CID 15933837

IUPAC1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(Cc2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C14H15ClN2O/c1-10(2)13-12(9-18)14(15)17(16-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyIAILTMQZTBPZMQ-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.52
Rot. Bonds4

About 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde

1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 15933837) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID15933837
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(Cc2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C14H15ClN2O/c1-10(2)13-12(9-18)14(15)17(16-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyIAILTMQZTBPZMQ-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.52
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 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde (CID 15933837) is 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(Cc2ccccc2)c(Cl)c1C=O.
What is the InChIKey of 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is IAILTMQZTBPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-10(2)13-12(9-18)14(15)17(16-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde?
1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 262.74 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 15933837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).