3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde

C14H15ClN2O — CID 15163316

IUPAC3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-18)13(15)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyIPSTWTNQUVRVPI-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.64
Rot. Bonds2

About 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde

3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde (PubChem CID 15163316) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde
PubChem CID15163316
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccccc2)c(Cl)c1C=O
InChIInChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-18)13(15)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyIPSTWTNQUVRVPI-UHFFFAOYSA-N
XLogP3.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.64
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-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde (CID 15163316) is 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde is CC(C)(C)c1nn(-c2ccccc2)c(Cl)c1C=O.
What is the InChIKey of 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is IPSTWTNQUVRVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-18)13(15)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde?
3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 262.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 15163316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).