3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile

C16H18N4 — CID 82592446

IUPAC3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)c2c1CCCC2N
InChIInChI=1S/C16H18N4/c17-10-5-11-20-14-9-4-8-13(18)15(14)16(19-20)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11,18H2
InChIKeyPTNQBUCCOKWESK-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile

3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile (PubChem CID 82592446) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile
PubChem CID82592446
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile
SMILESN#CCCn1nc(-c2ccccc2)c2c1CCCC2N
InChIInChI=1S/C16H18N4/c17-10-5-11-20-14-9-4-8-13(18)15(14)16(19-20)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11,18H2
InChIKeyPTNQBUCCOKWESK-UHFFFAOYSA-N
XLogP2.80
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
CID 82592450
2-(4-amino-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
CID 82592131
3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82592276
2-[4-(aminomethyl)-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl]-N,N-dimethylethanamine
CID 82593412
2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
CID 82592133
2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82592040
1-phenyl-3-pyridin-3-yl-4,5,6,7-tetrahydroindazol-4-amine
CID 82592488
3-(3-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 82592105
(1-tert-butyl-3-phenyl-4,5,6,7-tetrahydroindazol-4-yl)methanamine
CID 82593416
1-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592475
1,6,6-trimethyl-3-phenyl-5,7-dihydro-4H-indazol-4-amine
CID 66489197
4-amino-1-[(3-cyanophenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 82592356

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile (CID 82592446) is 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile is N#CCCn1nc(-c2ccccc2)c2c1CCCC2N.
What is the InChIKey of 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile?
The InChIKey is PTNQBUCCOKWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-10-5-11-20-14-9-4-8-13(18)15(14)16(19-20)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-9,11,18H2.
What are the key properties of 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile?
3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile has a molecular weight of 266.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-phenyl-4,5,6,7-tetrahydroindazol-1-yl)propanenitrile is sourced from PubChem (CID 82592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).