1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C16H14F3N5O2S — CID 71237920

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccs1)Nc1ccc(CO)nc1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)13-6-12(24(23-13)14-2-1-5-27-14)8-21-15(26)22-10-3-4-11(9-25)20-7-10/h1-7,25H,8-9H2,(H2,21,22,26)
InChIKeyHDBAXPBBWFIFTR-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.16
Rot. Bonds5

About 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 71237920) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID71237920
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccs1)Nc1ccc(CO)nc1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)13-6-12(24(23-13)14-2-1-5-27-14)8-21-15(26)22-10-3-4-11(9-25)20-7-10/h1-7,25H,8-9H2,(H2,21,22,26)
InChIKeyHDBAXPBBWFIFTR-UHFFFAOYSA-N
XLogP3.16
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71237862
1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238610
1-[[1-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238763
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-[3-(methoxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 71238690
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]urea
CID 71237892
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816295
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 144516125
1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 87087889
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(2,3-dihydroxypropoxy)phenyl]urea
CID 70816576

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 71237920) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccs1)Nc1ccc(CO)nc1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is HDBAXPBBWFIFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c17-16(18,19)13-6-12(24(23-13)14-2-1-5-27-14)8-21-15(26)22-10-3-4-11(9-25)20-7-10/h1-7,25H,8-9H2,(H2,21,22,26).
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 397.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-thiophen-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 71237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).