1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H17F3N4O2 — CID 90615440

IUPAC1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ncc2c1CCOC2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)12-2-1-3-13(8-12)22-15(24)20-5-6-23-14-4-7-25-10-11(14)9-21-23/h1-3,8-9H,4-7,10H2,(H2,20,22,24)
InChIKeyCAIFHTJPWDATIW-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.80
Rot. Bonds4

About 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90615440) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90615440
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCn1ncc2c1CCOC2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)12-2-1-3-13(8-12)22-15(24)20-5-6-23-14-4-7-25-10-11(14)9-21-23/h1-3,8-9H,4-7,10H2,(H2,20,22,24)
InChIKeyCAIFHTJPWDATIW-UHFFFAOYSA-N
XLogP2.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-phenylurea
CID 90615402
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
CID 90615426
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
CID 90615401
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 90615127
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 90615113
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
1-(oxan-4-ylidenemethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108913081
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90615440) is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCn1ncc2c1CCOC2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CAIFHTJPWDATIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)12-2-1-3-13(8-12)22-15(24)20-5-6-23-14-4-7-25-10-11(14)9-21-23/h1-3,8-9H,4-7,10H2,(H2,20,22,24).
What are the key properties of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 354.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90615440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).