1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea

C17H22F4N4O — CID 169169767

IUPAC1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(NC(=O)NC2CC(F)(F)C2)c(C2CCC2)c1C1CC(F)(F)C1
InChIInChI=1S/C17H22F4N4O/c1-25-13(10-5-16(18,19)6-10)12(9-3-2-4-9)14(24-25)23-15(26)22-11-7-17(20,21)8-11/h9-11H,2-8H2,1H3,(H2,22,23,24,26)
InChIKeyWIXUGTXQRNGFIC-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea

1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (PubChem CID 169169767) has the molecular formula C17H22F4N4O and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
PubChem CID169169767
Molecular FormulaC17H22F4N4O
Molecular Weight374.38 g/mol
Exact Mass374.17
IUPAC Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(NC(=O)NC2CC(F)(F)C2)c(C2CCC2)c1C1CC(F)(F)C1
InChIInChI=1S/C17H22F4N4O/c1-25-13(10-5-16(18,19)6-10)12(9-3-2-4-9)14(24-25)23-15(26)22-11-7-17(20,21)8-11/h9-11H,2-8H2,1H3,(H2,22,23,24,26)
InChIKeyWIXUGTXQRNGFIC-UHFFFAOYSA-N
XLogP4.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (CID 169169767) is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea is Cn1nc(NC(=O)NC2CC(F)(F)C2)c(C2CCC2)c1C1CC(F)(F)C1.
What is the InChIKey of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The InChIKey is WIXUGTXQRNGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N4O/c1-25-13(10-5-16(18,19)6-10)12(9-3-2-4-9)14(24-25)23-15(26)22-11-7-17(20,21)8-11/h9-11H,2-8H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea has a molecular weight of 374.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea is sourced from PubChem (CID 169169767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).