1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide

C16H17FN6O — CID 42095527

IUPAC1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN6O/c1-22(7-6-13-8-18-19-9-13)16(24)15-11-23(21-20-15)10-12-2-4-14(17)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)
InChIKeyDTVKZGDGYBXMLU-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.50
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide (PubChem CID 42095527) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide
PubChem CID42095527
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN6O/c1-22(7-6-13-8-18-19-9-13)16(24)15-11-23(21-20-15)10-12-2-4-14(17)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)
InChIKeyDTVKZGDGYBXMLU-UHFFFAOYSA-N
XLogP1.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopropyl-N-[1-[[1-(phenylmethyl)-1H-pyrazol-4-yl]methyl]-3-azetidinyl]-1H-1,2,3-triazole-4-carboxamide
CID 132220034
N'-{(E)-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135632208
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 4577554
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
2-[(3,4-difluorophenyl)methyl]-N-[(1-methylindazol-5-yl)methyl]triazole-4-carboxamide
CID 145973789
2-(5-methyl-1H-pyrazol-1-yl)-N'-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylidene]acetohydrazide
CID 135650782
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrazole-5-carboxamide
CID 71288561
US10344025, Example 165
CID 118640565
1-cyclopropyl-N-(1-((1-(4-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)methyl)azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132220112
1-cyclopropyl-N-(1-((1-(4-fluorobenzyl)-1H-pyrazol-4-yl)methyl)azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132220120

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide (CID 42095527) is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide is CN(CCc1cn[nH]c1)C(=O)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide?
The InChIKey is DTVKZGDGYBXMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-22(7-6-13-8-18-19-9-13)16(24)15-11-23(21-20-15)10-12-2-4-14(17)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 42095527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).