1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

C14H22F3N5O — CID 71978949

IUPAC1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESCn1ccc(NC(=O)NCCC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H22F3N5O/c1-21-7-5-12(20-21)19-13(23)18-6-2-11-3-8-22(9-4-11)10-14(15,16)17/h5,7,11H,2-4,6,8-10H2,1H3,(H2,18,19,20,23)
InChIKeyXTLAPOFENUWZAG-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.21
Rot. Bonds5

About 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (PubChem CID 71978949) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
PubChem CID71978949
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESCn1ccc(NC(=O)NCCC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H22F3N5O/c1-21-7-5-12(20-21)19-13(23)18-6-2-11-3-8-22(9-4-11)10-14(15,16)17/h5,7,11H,2-4,6,8-10H2,1H3,(H2,18,19,20,23)
InChIKeyXTLAPOFENUWZAG-UHFFFAOYSA-N
XLogP2.21
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (CID 71978949) is 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is Cn1ccc(NC(=O)NCCC2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The InChIKey is XTLAPOFENUWZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-21-7-5-12(20-21)19-13(23)18-6-2-11-3-8-22(9-4-11)10-14(15,16)17/h5,7,11H,2-4,6,8-10H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea has a molecular weight of 333.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 71978949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).