N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide

C18H21FN6O — CID 45168401

IUPACN-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(C)N(C)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H21FN6O/c1-11-17(12(2)21-20-11)13(3)24(4)18(26)16-10-25(23-22-16)9-14-7-5-6-8-15(14)19/h5-8,10,13H,9H2,1-4H3,(H,20,21)
InChIKeyUGSZCUWOMXMTLT-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.64
Rot. Bonds5

About N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide

N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide (PubChem CID 45168401) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide
PubChem CID45168401
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC NameN-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(C)N(C)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H21FN6O/c1-11-17(12(2)21-20-11)13(3)24(4)18(26)16-10-25(23-22-16)9-14-7-5-6-8-15(14)19/h5-8,10,13H,9H2,1-4H3,(H,20,21)
InChIKeyUGSZCUWOMXMTLT-UHFFFAOYSA-N
XLogP2.64
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.64
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-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 3185083
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
2-(5-methyl-1H-pyrazol-1-yl)-N'-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylidene]acetohydrazide
CID 135650782
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
US10022354, Example 236
CID 121279611
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 651445

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide (CID 45168401) is N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide is Cc1n[nH]c(C)c1C(C)N(C)C(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide?
The InChIKey is UGSZCUWOMXMTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-11-17(12(2)21-20-11)13(3)24(4)18(26)16-10-25(23-22-16)9-14-7-5-6-8-15(14)19/h5-8,10,13H,9H2,1-4H3,(H,20,21).
What are the key properties of N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide?
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 45168401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).