5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid

C24H31N3O2 — CID 67453444

IUPAC5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid
SMILESCc1nn(C)c(C(CC(C)(C)C(=O)O)=C(C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H31N3O2/c1-15-16(2)26-27(8)21(15)19(13-24(6,7)22(28)29)20(14-25)17-9-11-18(12-10-17)23(3,4)5/h9-12H,13H2,1-8H3,(H,28,29)
InChIKeyTXYJQSBSEZAWEJ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.27
Rot. Bonds5

About 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid

5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid (PubChem CID 67453444) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid
PubChem CID67453444
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid
SMILESCc1nn(C)c(C(CC(C)(C)C(=O)O)=C(C#N)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C24H31N3O2/c1-15-16(2)26-27(8)21(15)19(13-24(6,7)22(28)29)20(14-25)17-9-11-18(12-10-17)23(3,4)5/h9-12H,13H2,1-8H3,(H,28,29)
InChIKeyTXYJQSBSEZAWEJ-UHFFFAOYSA-N
XLogP5.27
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid (CID 67453444) is 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid is Cc1nn(C)c(C(CC(C)(C)C(=O)O)=C(C#N)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid?
The InChIKey is TXYJQSBSEZAWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-15-16(2)26-27(8)21(15)19(13-24(6,7)22(28)29)20(14-25)17-9-11-18(12-10-17)23(3,4)5/h9-12H,13H2,1-8H3,(H,28,29).
What are the key properties of 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid?
5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-5-cyano-2,2-dimethyl-4-(2,4,5-trimethylpyrazol-3-yl)pent-4-enoic acid is sourced from PubChem (CID 67453444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).