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

C14H20N4O2 — CID 79286729

IUPACN-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NC1CCCc2c1cnn2CCO
InChIInChI=1S/C14H20N4O2/c1-2-6-15-10-14(20)17-12-4-3-5-13-11(12)9-16-18(13)7-8-19/h1,9,12,15,19H,3-8,10H2,(H,17,20)
InChIKeyMRLXSQKDADNLCZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.41
Rot. Bonds6

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

N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79286729) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
PubChem CID79286729
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)NC1CCCc2c1cnn2CCO
InChIInChI=1S/C14H20N4O2/c1-2-6-15-10-14(20)17-12-4-3-5-13-11(12)9-16-18(13)7-8-19/h1,9,12,15,19H,3-8,10H2,(H,17,20)
InChIKeyMRLXSQKDADNLCZ-UHFFFAOYSA-N
XLogP-0.41
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide (CID 79286729) is N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)NC1CCCc2c1cnn2CCO.
What is the InChIKey of N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is MRLXSQKDADNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-6-15-10-14(20)17-12-4-3-5-13-11(12)9-16-18(13)7-8-19/h1,9,12,15,19H,3-8,10H2,(H,17,20).
What are the key properties of N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide?
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 276.34 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79286729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).