5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

C21H20F4N4O2 — CID 134497640

IUPAC5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1F)n1nc(COCc2ccccc2)c(C(N)=O)c1N
InChIInChI=1S/C21H20F4N4O2/c1-12(15-8-7-14(9-16(15)22)21(23,24)25)29-19(26)18(20(27)30)17(28-29)11-31-10-13-5-3-2-4-6-13/h2-9,12H,10-11,26H2,1H3,(H2,27,30)
InChIKeySROJGEYIZSUEJW-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.05
Rot. Bonds7

About 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (PubChem CID 134497640) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
PubChem CID134497640
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1F)n1nc(COCc2ccccc2)c(C(N)=O)c1N
InChIInChI=1S/C21H20F4N4O2/c1-12(15-8-7-14(9-16(15)22)21(23,24)25)29-19(26)18(20(27)30)17(28-29)11-31-10-13-5-3-2-4-6-13/h2-9,12H,10-11,26H2,1H3,(H2,27,30)
InChIKeySROJGEYIZSUEJW-UHFFFAOYSA-N
XLogP4.05
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
US10174037, Example 42
CID 124109025
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
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-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyrazole-4-carboxamide
CID 124109031
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109364

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (CID 134497640) is 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is CC(c1ccc(C(F)(F)F)cc1F)n1nc(COCc2ccccc2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The InChIKey is SROJGEYIZSUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-12(15-8-7-14(9-16(15)22)21(23,24)25)29-19(26)18(20(27)30)17(28-29)11-31-10-13-5-3-2-4-6-13/h2-9,12H,10-11,26H2,1H3,(H2,27,30).
What are the key properties of 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134497640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).