N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

C13H18F3N3O3 — CID 109408095

IUPACN-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCOCC(O)CNC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C13H18F3N3O3/c1-22-6-8(20)5-17-12(21)7-2-3-10-9(4-7)11(19-18-10)13(14,15)16/h7-8,20H,2-6H2,1H3,(H,17,21)(H,18,19)
InChIKeyHGMDNDCWQZPPBE-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.66
Rot. Bonds5

About N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 109408095) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID109408095
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCOCC(O)CNC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C13H18F3N3O3/c1-22-6-8(20)5-17-12(21)7-2-3-10-9(4-7)11(19-18-10)13(14,15)16/h7-8,20H,2-6H2,1H3,(H,17,21)(H,18,19)
InChIKeyHGMDNDCWQZPPBE-UHFFFAOYSA-N
XLogP0.66
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (CID 109408095) is N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is COCC(O)CNC(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is HGMDNDCWQZPPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-22-6-8(20)5-17-12(21)7-2-3-10-9(4-7)11(19-18-10)13(14,15)16/h7-8,20H,2-6H2,1H3,(H,17,21)(H,18,19).
What are the key properties of N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 109408095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).