4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde

C15H17ClN2O — CID 114076972

IUPAC4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde
SMILESCn1cc(-c2ccc(C=O)cc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)14-12(8-18(4)17-14)11-6-5-10(9-19)7-13(11)16/h5-9H,1-4H3
InChIKeyIYMIGCHRGBCUEW-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.85
Rot. Bonds2

About 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde

4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde (PubChem CID 114076972) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde
PubChem CID114076972
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde
SMILESCn1cc(-c2ccc(C=O)cc2Cl)c(C(C)(C)C)n1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)14-12(8-18(4)17-14)11-6-5-10(9-19)7-13(11)16/h5-9H,1-4H3
InChIKeyIYMIGCHRGBCUEW-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-chloro-1-methylpyrazole
CID 58331974
[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]methanamine
CID 66155515
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzaldehyde
CID 172651268
2-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chloropyrazine
CID 112559047
1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine
CID 66155715
4-chloro-2-methylindazole-6-carbaldehyde
CID 117110203
2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline
CID 107627188
3-tert-butyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 58157464
5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine
CID 83091448
3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzaldehyde
CID 81151684
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobenzaldehyde
CID 86598025
4-(3-chloro-1-methyl-6-oxopyridazin-4-yl)benzaldehyde
CID 86704932

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde?
The IUPAC name of 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde (CID 114076972) is 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde.
What is the SMILES notation for 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde?
The canonical SMILES for 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde is Cn1cc(-c2ccc(C=O)cc2Cl)c(C(C)(C)C)n1.
What is the InChIKey of 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde?
The InChIKey is IYMIGCHRGBCUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-15(2,3)14-12(8-18(4)17-14)11-6-5-10(9-19)7-13(11)16/h5-9H,1-4H3.
What are the key properties of 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde?
4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde has a molecular weight of 276.77 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1-methylpyrazol-4-yl)-3-chlorobenzaldehyde is sourced from PubChem (CID 114076972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).