1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea

C14H18F4N4O — CID 169169576

IUPAC1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C14H18F4N4O/c1-7-10(8-3-13(15,16)4-8)21-22(2)11(7)20-12(23)19-9-5-14(17,18)6-9/h8-9H,3-6H2,1-2H3,(H2,19,20,23)
InChIKeyOOFMYDJNNHMOPR-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.16
Rot. Bonds3

About 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea

1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea (PubChem CID 169169576) has the molecular formula C14H18F4N4O and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea
PubChem CID169169576
Molecular FormulaC14H18F4N4O
Molecular Weight334.32 g/mol
Exact Mass334.14
IUPAC Name1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C14H18F4N4O/c1-7-10(8-3-13(15,16)4-8)21-22(2)11(7)20-12(23)19-9-5-14(17,18)6-9/h8-9H,3-6H2,1-2H3,(H2,19,20,23)
InChIKeyOOFMYDJNNHMOPR-UHFFFAOYSA-N
XLogP3.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea (CID 169169576) is 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea is Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)NC1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea?
The InChIKey is OOFMYDJNNHMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N4O/c1-7-10(8-3-13(15,16)4-8)21-22(2)11(7)20-12(23)19-9-5-14(17,18)6-9/h8-9H,3-6H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea?
1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea has a molecular weight of 334.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-3-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]urea is sourced from PubChem (CID 169169576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).