1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea

C13H21F2N5O — CID 139019915

IUPAC1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
SMILESCCc1cc(NC(=O)NC2CCN(CC(F)F)C2)nn1C
InChIInChI=1S/C13H21F2N5O/c1-3-10-6-12(18-19(10)2)17-13(21)16-9-4-5-20(7-9)8-11(14)15/h6,9,11H,3-5,7-8H2,1-2H3,(H2,16,17,18,21)
InChIKeyUZQZDGUQTGDWJX-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.44
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea

1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea (PubChem CID 139019915) has the molecular formula C13H21F2N5O and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
PubChem CID139019915
Molecular FormulaC13H21F2N5O
Molecular Weight301.34 g/mol
Exact Mass301.17
IUPAC Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea
SMILESCCc1cc(NC(=O)NC2CCN(CC(F)F)C2)nn1C
InChIInChI=1S/C13H21F2N5O/c1-3-10-6-12(18-19(10)2)17-13(21)16-9-4-5-20(7-9)8-11(14)15/h6,9,11H,3-5,7-8H2,1-2H3,(H2,16,17,18,21)
InChIKeyUZQZDGUQTGDWJX-UHFFFAOYSA-N
XLogP1.44
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea (CID 139019915) is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea is CCc1cc(NC(=O)NC2CCN(CC(F)F)C2)nn1C.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
The InChIKey is UZQZDGUQTGDWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N5O/c1-3-10-6-12(18-19(10)2)17-13(21)16-9-4-5-20(7-9)8-11(14)15/h6,9,11H,3-5,7-8H2,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea?
1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea has a molecular weight of 301.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(5-ethyl-1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 139019915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).