N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide

C21H25N3O — CID 45224994

IUPACN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
SMILESCC#CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O/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/h10-14,18H,6,8-9H2,1-4H3,(H,23,25)
InChIKeyPXMWAPALMZYQAT-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.69
Rot. Bonds2

About N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide (PubChem CID 45224994) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
PubChem CID45224994
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
SMILESCC#CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N3O/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/h10-14,18H,6,8-9H2,1-4H3,(H,23,25)
InChIKeyPXMWAPALMZYQAT-UHFFFAOYSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxy-2-methylpropanamide
CID 45191398
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-[(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]but-3-enamide
CID 42243753
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide
CID 45207838
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
CID 25461233
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 45171550
3-acetamido-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
CID 24790169
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 45179254
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97119737
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 42401773

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide (CID 45224994) is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide is CC#CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide?
The InChIKey is PXMWAPALMZYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/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/h10-14,18H,6,8-9H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide?
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide has a molecular weight of 335.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide is sourced from PubChem (CID 45224994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).