1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid

C21H28N2O2 — CID 3864772

IUPAC1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
SMILESCCC=CCCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H28N2O2/c1-6-7-8-9-10-18-19(20(24)25)15(2)23(22-18)17-13-11-16(12-14-17)21(3,4)5/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,25)
InChIKeyKMIBVCCSDDBNIF-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.08
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid (PubChem CID 3864772) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
PubChem CID3864772
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
SMILESCCC=CCCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H28N2O2/c1-6-7-8-9-10-18-19(20(24)25)15(2)23(22-18)17-13-11-16(12-14-17)21(3,4)5/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,25)
InChIKeyKMIBVCCSDDBNIF-UHFFFAOYSA-N
XLogP5.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3680388
1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
CID 134086144
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3834845
1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3690605
1-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-ethyl-5-methylpyrazole-4-carboxylic acid
CID 175556594
5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3379091
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid (CID 3864772) is 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid is CCC=CCCc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1C(=O)O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid?
The InChIKey is KMIBVCCSDDBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-6-7-8-9-10-18-19(20(24)25)15(2)23(22-18)17-13-11-16(12-14-17)21(3,4)5/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid has a molecular weight of 340.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3864772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).