1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea

C19H23F3N4O — CID 97014256

IUPAC1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1Cn1cccn1)N[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C19H23F3N4O/c20-19(21,22)16-8-3-4-9-17(16)25-18(27)23-12-14-6-1-2-7-15(14)13-26-11-5-10-24-26/h1-2,5-7,10-11,16-17H,3-4,8-9,12-13H2,(H2,23,25,27)/t16-,17-/m1/s1
InChIKeyZDTQFYDTMJXLGQ-IAGOWNOFSA-N
MW380.41 g/mol
LogP3.85
Rot. Bonds5

About 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea

1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea (PubChem CID 97014256) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea
PubChem CID97014256
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1Cn1cccn1)N[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C19H23F3N4O/c20-19(21,22)16-8-3-4-9-17(16)25-18(27)23-12-14-6-1-2-7-15(14)13-26-11-5-10-24-26/h1-2,5-7,10-11,16-17H,3-4,8-9,12-13H2,(H2,23,25,27)/t16-,17-/m1/s1
InChIKeyZDTQFYDTMJXLGQ-IAGOWNOFSA-N
XLogP3.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea (CID 97014256) is 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea is O=C(NCc1ccccc1Cn1cccn1)N[C@@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is ZDTQFYDTMJXLGQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H23F3N4O/c20-19(21,22)16-8-3-4-9-17(16)25-18(27)23-12-14-6-1-2-7-15(14)13-26-11-5-10-24-26/h1-2,5-7,10-11,16-17H,3-4,8-9,12-13H2,(H2,23,25,27)/t16-,17-/m1/s1.
What are the key properties of 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea?
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 380.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 97014256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).