2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol

C12H17N3O — CID 63953086

IUPAC2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESC#CCNC1CCCc2c1cnn2CCO
InChIInChI=1S/C12H17N3O/c1-2-6-13-11-4-3-5-12-10(11)9-14-15(12)7-8-16/h1,9,11,13,16H,3-8H2
InChIKeyXTLYCAMQOQJSQI-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.48
Rot. Bonds4

About 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol

2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol (PubChem CID 63953086) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
PubChem CID63953086
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESC#CCNC1CCCc2c1cnn2CCO
InChIInChI=1S/C12H17N3O/c1-2-6-13-11-4-3-5-12-10(11)9-14-15(12)7-8-16/h1,9,11,13,16H,3-8H2
InChIKeyXTLYCAMQOQJSQI-UHFFFAOYSA-N
XLogP0.48
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
CID 79286729
2-[4-(2,2-dimethoxyethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 55234277
2-[4-(hexylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752487
2-[4-[(3-ethylimidazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 66132580
2-[4-[(3-aminocyclobutyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 80560605
2-[4-(pentan-2-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752538
3-[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-2-methylbutan-2-ol
CID 65337779
2-[4-(piperidin-3-ylmethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 80554278
2-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 43695835
5-[[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-carbonitrile
CID 115652694
2-[4-[(5-bromopyrimidin-2-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 75370275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The IUPAC name of 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol (CID 63953086) is 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The canonical SMILES for 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol is C#CCNC1CCCc2c1cnn2CCO.
What is the InChIKey of 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The InChIKey is XTLYCAMQOQJSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-6-13-11-4-3-5-12-10(11)9-14-15(12)7-8-16/h1,9,11,13,16H,3-8H2.
What are the key properties of 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol has a molecular weight of 219.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol is sourced from PubChem (CID 63953086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).