1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea

C15H22F4N4O — CID 170136704

IUPAC1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)F
InChIInChI=1S/C15H22F4N4O/c1-8-11(9-5-15(18,19)6-9)22-23(14(2,3)4)12(8)21-13(24)20-7-10(16)17/h9-10H,5-7H2,1-4H3,(H2,20,21,24)
InChIKeyUFLACWQNGOLGLK-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea

1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea (PubChem CID 170136704) has the molecular formula C15H22F4N4O and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea
PubChem CID170136704
Molecular FormulaC15H22F4N4O
Molecular Weight350.36 g/mol
Exact Mass350.17
IUPAC Name1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)F
InChIInChI=1S/C15H22F4N4O/c1-8-11(9-5-15(18,19)6-9)22-23(14(2,3)4)12(8)21-13(24)20-7-10(16)17/h9-10H,5-7H2,1-4H3,(H2,20,21,24)
InChIKeyUFLACWQNGOLGLK-UHFFFAOYSA-N
XLogP3.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea (CID 170136704) is 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea is Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)F.
What is the InChIKey of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea?
The InChIKey is UFLACWQNGOLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4N4O/c1-8-11(9-5-15(18,19)6-9)22-23(14(2,3)4)12(8)21-13(24)20-7-10(16)17/h9-10H,5-7H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea?
1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea has a molecular weight of 350.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 170136704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).