1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide

C17H19FN6O2 — CID 100686000

IUPAC1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCn1cccn1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C17H19FN6O2/c18-14-6-2-1-5-13(14)16(25)12-24-11-15(21-22-24)17(26)19-7-3-9-23-10-4-8-20-23/h1-2,4-6,8,10-11,16,25H,3,7,9,12H2,(H,19,26)/t16-/m0/s1
InChIKeyUZKGAXOLNOFXKV-INIZCTEOSA-N
MW358.38 g/mol
LogP1.17
Rot. Bonds8

About 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide

1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide (PubChem CID 100686000) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
PubChem CID100686000
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCn1cccn1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C17H19FN6O2/c18-14-6-2-1-5-13(14)16(25)12-24-11-15(21-22-24)17(26)19-7-3-9-23-10-4-8-20-23/h1-2,4-6,8,10-11,16,25H,3,7,9,12H2,(H,19,26)/t16-/m0/s1
InChIKeyUZKGAXOLNOFXKV-INIZCTEOSA-N
XLogP1.17
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 100685923
1-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide
CID 86985740
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 99979122
2-[3-(3-pyrazol-1-ylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504324
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
4-bromo-2,6-difluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115686657
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
2-bromo-5-fluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393425
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19268893
4-fluoro-N-(3-pyrazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 37394280
1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 3231011

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide (CID 100686000) is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide is O=C(NCCCn1cccn1)c1cn(C[C@H](O)c2ccccc2F)nn1.
What is the InChIKey of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is UZKGAXOLNOFXKV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19FN6O2/c18-14-6-2-1-5-13(14)16(25)12-24-11-15(21-22-24)17(26)19-7-3-9-23-10-4-8-20-23/h1-2,4-6,8,10-11,16,25H,3,7,9,12H2,(H,19,26)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide?
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-(3-pyrazol-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 100686000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).