3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide

C13H20ClN3O2 — CID 62728115

IUPAC3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
SMILESCC(CCl)C(=O)NC1CCCc2c1cnn2CCO
InChIInChI=1S/C13H20ClN3O2/c1-9(7-14)13(19)16-11-3-2-4-12-10(11)8-15-17(12)5-6-18/h8-9,11,18H,2-7H2,1H3,(H,16,19)
InChIKeyDNXCLXKFQDLKFU-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.24
Rot. Bonds5

About 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide

3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide (PubChem CID 62728115) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
PubChem CID62728115
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
SMILESCC(CCl)C(=O)NC1CCCc2c1cnn2CCO
InChIInChI=1S/C13H20ClN3O2/c1-9(7-14)13(19)16-11-3-2-4-12-10(11)8-15-17(12)5-6-18/h8-9,11,18H,2-7H2,1H3,(H,16,19)
InChIKeyDNXCLXKFQDLKFU-UHFFFAOYSA-N
XLogP1.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide?
The IUPAC name of 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide (CID 62728115) is 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide is CC(CCl)C(=O)NC1CCCc2c1cnn2CCO.
What is the InChIKey of 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide?
The InChIKey is DNXCLXKFQDLKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-9(7-14)13(19)16-11-3-2-4-12-10(11)8-15-17(12)5-6-18/h8-9,11,18H,2-7H2,1H3,(H,16,19).
What are the key properties of 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide?
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide has a molecular weight of 285.78 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 62728115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).