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

C13H18F3N5O2 — CID 155947317

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCn1cc(CCNC(=O)NC2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C13H18F3N5O2/c1-20-7-9(6-18-20)2-4-17-12(23)19-10-3-5-21(11(10)22)8-13(14,15)16/h6-7,10H,2-5,8H2,1H3,(H2,17,19,23)
InChIKeyHHBNJSIXSJVPKO-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.43
Rot. Bonds5

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

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 155947317) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID155947317
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCn1cc(CCNC(=O)NC2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C13H18F3N5O2/c1-20-7-9(6-18-20)2-4-17-12(23)19-10-3-5-21(11(10)22)8-13(14,15)16/h6-7,10H,2-5,8H2,1H3,(H2,17,19,23)
InChIKeyHHBNJSIXSJVPKO-UHFFFAOYSA-N
XLogP0.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 155947317) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cn1cc(CCNC(=O)NC2CCN(CC(F)(F)F)C2=O)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is HHBNJSIXSJVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-20-7-9(6-18-20)2-4-17-12(23)19-10-3-5-21(11(10)22)8-13(14,15)16/h6-7,10H,2-5,8H2,1H3,(H2,17,19,23).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 333.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 155947317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).