1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C16H19F3N4O2 — CID 36965215

IUPAC1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCn1nccc1CNC(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O2/c1-23-14(6-7-22-23)9-21-15(24)20-8-12-2-4-13(5-3-12)10-25-11-16(17,18)19/h2-7H,8-11H2,1H3,(H2,20,21,24)
InChIKeySDKWJJCCYJBNAW-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.50
Rot. Bonds7

About 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 36965215) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID36965215
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCn1nccc1CNC(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O2/c1-23-14(6-7-22-23)9-21-15(24)20-8-12-2-4-13(5-3-12)10-25-11-16(17,18)19/h2-7H,8-11H2,1H3,(H2,20,21,24)
InChIKeySDKWJJCCYJBNAW-UHFFFAOYSA-N
XLogP2.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 36965215) is 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is Cn1nccc1CNC(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is SDKWJJCCYJBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-23-14(6-7-22-23)9-21-15(24)20-8-12-2-4-13(5-3-12)10-25-11-16(17,18)19/h2-7H,8-11H2,1H3,(H2,20,21,24).
What are the key properties of 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 36965215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).