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

C15H21F5N4O — CID 172633917

IUPAC1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H21F5N4O/c1-8-10(9-5-14(16,17)6-9)23-24(13(2,3)4)11(8)22-12(25)21-7-15(18,19)20/h9H,5-7H2,1-4H3,(H2,21,22,25)
InChIKeyJCPYQJAUPSAMFA-UHFFFAOYSA-N
MW368.35 g/mol
LogP4.14
Rot. Bonds3

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

1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 172633917) has the molecular formula C15H21F5N4O and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID172633917
Molecular FormulaC15H21F5N4O
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Name1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H21F5N4O/c1-8-10(9-5-14(16,17)6-9)23-24(13(2,3)4)11(8)22-12(25)21-7-15(18,19)20/h9H,5-7H2,1-4H3,(H2,21,22,25)
InChIKeyJCPYQJAUPSAMFA-UHFFFAOYSA-N
XLogP4.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.14
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-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 172633917) is 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JCPYQJAUPSAMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5N4O/c1-8-10(9-5-14(16,17)6-9)23-24(13(2,3)4)11(8)22-12(25)21-7-15(18,19)20/h9H,5-7H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 368.35 g/mol, XLogP of 4.14, 3 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-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 172633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).