5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile

C20H17F3N4O — CID 134538850

IUPAC5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(COCc2ccccc2)nn(Cc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C20H17F3N4O/c21-20(22,23)16-8-6-14(7-9-16)11-27-19(25)17(10-24)18(26-27)13-28-12-15-4-2-1-3-5-15/h1-9H,11-13,25H2
InChIKeyHERUMAUOWQHYBY-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.12
Rot. Bonds6

About 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile

5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile (PubChem CID 134538850) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile
PubChem CID134538850
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(COCc2ccccc2)nn(Cc2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C20H17F3N4O/c21-20(22,23)16-8-6-14(7-9-16)11-27-19(25)17(10-24)18(26-27)13-28-12-15-4-2-1-3-5-15/h1-9H,11-13,25H2
InChIKeyHERUMAUOWQHYBY-UHFFFAOYSA-N
XLogP4.12
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10174037, Example 42
CID 124109025
5-Amino-3-(4-fluorophenyl)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carbonitrile
CID 121305829
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
CID 124109008
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
CID 124109238
4-Ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-amine
CID 134439957
4-Ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-amine
CID 134440660
5-Amino-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134497605
5-Amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134497640
5-Amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134554382
5-Amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 134559092

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile (CID 134538850) is 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile is N#Cc1c(COCc2ccccc2)nn(Cc2ccc(C(F)(F)F)cc2)c1N.
What is the InChIKey of 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The InChIKey is HERUMAUOWQHYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c21-20(22,23)16-8-6-14(7-9-16)11-27-19(25)17(10-24)18(26-27)13-28-12-15-4-2-1-3-5-15/h1-9H,11-13,25H2.
What are the key properties of 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile?
5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile has a molecular weight of 386.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 134538850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).