1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea

C17H22F2N4O2 — CID 169169307

IUPAC1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(C2CC(=O)C2)c(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C17H22F2N4O2/c1-23-15(21-16(25)20-11-7-17(18,19)8-11)13(9-3-2-4-9)14(22-23)10-5-12(24)6-10/h9-11H,2-8H2,1H3,(H2,20,21,25)
InChIKeyMEWGKOCSJGMKMQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea

1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (PubChem CID 169169307) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
PubChem CID169169307
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(C2CC(=O)C2)c(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C17H22F2N4O2/c1-23-15(21-16(25)20-11-7-17(18,19)8-11)13(9-3-2-4-9)14(22-23)10-5-12(24)6-10/h9-11H,2-8H2,1H3,(H2,20,21,25)
InChIKeyMEWGKOCSJGMKMQ-UHFFFAOYSA-N
XLogP3.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The IUPAC name of 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (CID 169169307) is 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.
What is the SMILES notation for 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The canonical SMILES for 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea is Cn1nc(C2CC(=O)C2)c(C2CCC2)c1NC(=O)NC1CC(F)(F)C1.
What is the InChIKey of 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The InChIKey is MEWGKOCSJGMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-23-15(21-16(25)20-11-7-17(18,19)8-11)13(9-3-2-4-9)14(22-23)10-5-12(24)6-10/h9-11H,2-8H2,1H3,(H2,20,21,25).
What are the key properties of 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea has a molecular weight of 352.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea is sourced from PubChem (CID 169169307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).