3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide

C18H19F3N6O4 — CID 90541403

IUPAC3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)[nH]n2)c1
InChIInChI=1S/C18H19F3N6O4/c1-26-16(18(19,20)21)25-27(17(26)29)7-6-22-15(28)13-9-12(23-24-13)11-8-10(30-2)4-5-14(11)31-3/h4-5,8-9H,6-7H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyXCPCFUSZNRJXLZ-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.44
Rot. Bonds7

About 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 90541403) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID90541403
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)[nH]n2)c1
InChIInChI=1S/C18H19F3N6O4/c1-26-16(18(19,20)21)25-27(17(26)29)7-6-22-15(28)13-9-12(23-24-13)11-8-10(30-2)4-5-14(11)31-3/h4-5,8-9H,6-7H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyXCPCFUSZNRJXLZ-UHFFFAOYSA-N
XLogP1.44
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 90542351
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CID 90541518
3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
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3-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121084117
N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121119799
3-(2,5-dimethoxyphenyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 121083972
3-(2,4-dimethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 46920331
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121078614
3-(2-methoxyphenyl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121034572
3-(2,5-dimethoxyphenyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121120921
3-(3-methoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121059097
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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide (CID 90541403) is 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)[nH]n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XCPCFUSZNRJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O4/c1-26-16(18(19,20)21)25-27(17(26)29)7-6-22-15(28)13-9-12(23-24-13)11-8-10(30-2)4-5-14(11)31-3/h4-5,8-9H,6-7H2,1-3H3,(H,22,28)(H,23,24).
What are the key properties of 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide?
3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 440.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).