1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea

C18H26F2N4O — CID 169169405

IUPAC1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea
SMILESC/C=C(\CC)NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C
InChIInChI=1S/C18H26F2N4O/c1-4-13(5-2)21-17(25)22-16-14(11-7-6-8-11)15(23-24(16)3)12-9-18(19,20)10-12/h4,11-12H,5-10H2,1-3H3,(H2,21,22,25)/b13-4+
InChIKeyCKFGVHVNRJHVCG-YIXHJXPBSA-N
MW352.43 g/mol
LogP4.64
Rot. Bonds5

About 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea

1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea (PubChem CID 169169405) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea
PubChem CID169169405
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea
SMILESC/C=C(\CC)NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C
InChIInChI=1S/C18H26F2N4O/c1-4-13(5-2)21-17(25)22-16-14(11-7-6-8-11)15(23-24(16)3)12-9-18(19,20)10-12/h4,11-12H,5-10H2,1-3H3,(H2,21,22,25)/b13-4+
InChIKeyCKFGVHVNRJHVCG-YIXHJXPBSA-N
XLogP4.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.64
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)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea?
The IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea (CID 169169405) is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea is C/C=C(\CC)NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C.
What is the InChIKey of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea?
The InChIKey is CKFGVHVNRJHVCG-YIXHJXPBSA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-4-13(5-2)21-17(25)22-16-14(11-7-6-8-11)15(23-24(16)3)12-9-18(19,20)10-12/h4,11-12H,5-10H2,1-3H3,(H2,21,22,25)/b13-4+.
What are the key properties of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea?
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea has a molecular weight of 352.43 g/mol, XLogP of 4.64, 5 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)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea is sourced from PubChem (CID 169169405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).