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

C19H23N3 — CID 82591812

IUPAC2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCCC3CC#N)cc1
InChIInChI=1S/C19H23N3/c1-19(2,3)15-7-9-16(10-8-15)22-18-6-4-5-14(11-12-20)17(18)13-21-22/h7-10,13-14H,4-6,11H2,1-3H3
InChIKeyAKPLEYILHZEXRH-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.50
Rot. Bonds2

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

2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82591812) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82591812
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCCC3CC#N)cc1
InChIInChI=1S/C19H23N3/c1-19(2,3)15-7-9-16(10-8-15)22-18-6-4-5-14(11-12-20)17(18)13-21-22/h7-10,13-14H,4-6,11H2,1-3H3
InChIKeyAKPLEYILHZEXRH-UHFFFAOYSA-N
XLogP4.50
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
2-[1-(4-methyl-3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591820
2-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetonitrile
CID 82591730
2-[1-(3-chloro-2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591808
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
CID 45224994
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
(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole
CID 97129931
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82591812) is 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is CC(C)(C)c1ccc(-n2ncc3c2CCCC3CC#N)cc1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is AKPLEYILHZEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-19(2,3)15-7-9-16(10-8-15)22-18-6-4-5-14(11-12-20)17(18)13-21-22/h7-10,13-14H,4-6,11H2,1-3H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82591812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).