tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

C31H34N6O3 — CID 169227398

IUPACtert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H34N6O3/c1-30(2,3)22-11-8-19(9-12-22)21(16-32)15-27-25(17-34-37(27)7)20-10-13-23-24(14-20)26(35-36-28(23)38)18-33-29(39)40-31(4,5)6/h8-15,17H,18H2,1-7H3,(H,33,39)(H,36,38)/b21-15+
InChIKeyZBKRLKGBVHXSQC-RCCKNPSSSA-N
MW538.65 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate

tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (PubChem CID 169227398) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
PubChem CID169227398
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Nametert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
SMILESCn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H34N6O3/c1-30(2,3)22-11-8-19(9-12-22)21(16-32)15-27-25(17-34-37(27)7)20-10-13-23-24(14-20)26(35-36-28(23)38)18-33-29(39)40-31(4,5)6/h8-15,17H,18H2,1-7H3,(H,33,39)(H,36,38)/b21-15+
InChIKeyZBKRLKGBVHXSQC-RCCKNPSSSA-N
XLogP5.71
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (CID 169227398) is tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
The InChIKey is ZBKRLKGBVHXSQC-RCCKNPSSSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-30(2,3)22-11-8-19(9-12-22)21(16-32)15-27-25(17-34-37(27)7)20-10-13-23-24(14-20)26(35-36-28(23)38)18-33-29(39)40-31(4,5)6/h8-15,17H,18H2,1-7H3,(H,33,39)(H,36,38)/b21-15+.
What are the key properties of tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate?
tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[5-[(Z)-2-(4-tert-butylphenyl)-2-cyanoethenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 169227398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).