N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide

C21H27N3O — CID 42243753

IUPACN-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O/c1-5-7-20(25)23-18-8-6-9-19-17(18)14-22-24(19)16-12-10-15(11-13-16)21(2,3)4/h5,10-14,18H,1,6-9H2,2-4H3,(H,23,25)/t18-/m1/s1
InChIKeyFOAKLBWCSYPGSV-GOSISDBHSA-N
MW337.47 g/mol
LogP4.24
Rot. Bonds4

About N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide

N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide (PubChem CID 42243753) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide.

Molecular Properties

Compound NameN-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
PubChem CID42243753
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3O/c1-5-7-20(25)23-18-8-6-9-19-17(18)14-22-24(19)16-12-10-15(11-13-16)21(2,3)4/h5,10-14,18H,1,6-9H2,2-4H3,(H,23,25)/t18-/m1/s1
InChIKeyFOAKLBWCSYPGSV-GOSISDBHSA-N
XLogP4.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.24
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

N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
CID 42243752
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 26321264
2-acetamido-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 23723477
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide
CID 45207838
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxy-2-methylpropanamide
CID 45191398
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 45171550
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 42401773
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
CID 45224994
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 97138494
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 45182228
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
CID 25461233
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97119737

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The IUPAC name of N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide (CID 42243753) is N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide.
What is the SMILES notation for N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The canonical SMILES for N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide is C=CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The InChIKey is FOAKLBWCSYPGSV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O/c1-5-7-20(25)23-18-8-6-9-19-17(18)14-22-24(19)16-12-10-15(11-13-16)21(2,3)4/h5,10-14,18H,1,6-9H2,2-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide has a molecular weight of 337.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide is sourced from PubChem (CID 42243753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).