1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea

C13H22F2N4O — CID 86794852

IUPAC1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCC(F)F
InChIInChI=1S/C13H22F2N4O/c1-8(17-12(20)16-6-11(14)15)10-7-19(13(3,4)5)18-9(10)2/h7-8,11H,6H2,1-5H3,(H2,16,17,20)
InChIKeyXKGAPIIEWBYDPK-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.57
Rot. Bonds4

About 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea

1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea (PubChem CID 86794852) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea
PubChem CID86794852
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCC(F)F
InChIInChI=1S/C13H22F2N4O/c1-8(17-12(20)16-6-11(14)15)10-7-19(13(3,4)5)18-9(10)2/h7-8,11H,6H2,1-5H3,(H2,16,17,20)
InChIKeyXKGAPIIEWBYDPK-UHFFFAOYSA-N
XLogP2.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea (CID 86794852) is 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea is Cc1nn(C(C)(C)C)cc1C(C)NC(=O)NCC(F)F.
What is the InChIKey of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea?
The InChIKey is XKGAPIIEWBYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O/c1-8(17-12(20)16-6-11(14)15)10-7-19(13(3,4)5)18-9(10)2/h7-8,11H,6H2,1-5H3,(H2,16,17,20).
What are the key properties of 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea?
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea has a molecular weight of 288.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 86794852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).