1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

C17H20F3N5O2 — CID 99800137

IUPAC1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESCOCCn1ccc(NC(=O)Nc2cccc3c2CN(CC(F)(F)F)C3)n1
InChIInChI=1S/C17H20F3N5O2/c1-27-8-7-25-6-5-15(23-25)22-16(26)21-14-4-2-3-12-9-24(10-13(12)14)11-17(18,19)20/h2-6H,7-11H2,1H3,(H2,21,22,23,26)
InChIKeyNGKNCLVROVLZIF-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (PubChem CID 99800137) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
PubChem CID99800137
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESCOCCn1ccc(NC(=O)Nc2cccc3c2CN(CC(F)(F)F)C3)n1
InChIInChI=1S/C17H20F3N5O2/c1-27-8-7-25-6-5-15(23-25)22-16(26)21-14-4-2-3-12-9-24(10-13(12)14)11-17(18,19)20/h2-6H,7-11H2,1H3,(H2,21,22,23,26)
InChIKeyNGKNCLVROVLZIF-UHFFFAOYSA-N
XLogP3.05
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methyl-1H-pyrazol-3-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 971096
US10323022, Example 58
CID 71041482
US9763922, Example 254
CID 121372610
US9763922, Example 255
CID 121372611
US9763922, Example 261
CID 121372615
US9763922, Example 241
CID 121372619
US9763922, Example 292
CID 121372894
US9763922, Example 301
CID 121372896
US9763922, Example 296
CID 121372901
1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372987
US9763922, Example 53
CID 121372989
US9763922, Example 54
CID 121373000

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (CID 99800137) is 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.
What is the SMILES notation for 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The canonical SMILES for 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is COCCn1ccc(NC(=O)Nc2cccc3c2CN(CC(F)(F)F)C3)n1.
What is the InChIKey of 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The InChIKey is NGKNCLVROVLZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-27-8-7-25-6-5-15(23-25)22-16(26)21-14-4-2-3-12-9-24(10-13(12)14)11-17(18,19)20/h2-6H,7-11H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea has a molecular weight of 383.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)pyrazol-3-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is sourced from PubChem (CID 99800137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).