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

C17H24F2N4O2 — CID 169169358

IUPAC1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(C2CC(O)C2)c(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C17H24F2N4O2/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/h9-12,24H,2-8H2,1H3,(H2,20,21,25)
InChIKeyZHKSXIKIXXBVGJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.85
Rot. Bonds4

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

1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (PubChem CID 169169358) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
PubChem CID169169358
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
SMILESCn1nc(C2CC(O)C2)c(C2CCC2)c1NC(=O)NC1CC(F)(F)C1
InChIInChI=1S/C17H24F2N4O2/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/h9-12,24H,2-8H2,1H3,(H2,20,21,25)
InChIKeyZHKSXIKIXXBVGJ-UHFFFAOYSA-N
XLogP2.85
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169307
1-(5-cyclobutyl-2,4-dimethylpyrazol-3-yl)-3-(3,3-difluorocyclobutyl)urea
CID 172633879
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(1S)-1-cyclopropylethyl]urea
CID 172633950
(3,3-difluorocyclobutyl) N-(4-cyclobutyl-5-cyclohexyl-2-methylpyrazol-3-yl)carbamate
CID 172633854
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-1-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169767
1-[4-cyclobutyl-3-(3,4-difluorophenyl)-1-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
CID 172633878
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
CID 172633791
N-[4-cyclobutyl-2-methyl-5-(3-phenylcyclobutyl)pyrazol-3-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 172633793
(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-2-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169357
1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
CID 169169761
(2R)-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-2,3-dimethylbutanamide
CID 169169622
[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169634

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The IUPAC name of 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea (CID 169169358) is 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-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-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
The InChIKey is ZHKSXIKIXXBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/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/h9-12,24H,2-8H2,1H3,(H2,20,21,25).
What are the key properties of 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea?
1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea has a molecular weight of 354.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea is sourced from PubChem (CID 169169358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).