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

C18H24F4N4O — CID 169169445

IUPAC1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea
SMILESCn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-26-15(24-16(27)23-9-10-5-17(19,20)6-10)13(11-3-2-4-11)14(25-26)12-7-18(21,22)8-12/h10-12H,2-9H2,1H3,(H2,23,24,27)
InChIKeyMRCQSZVBDSNDSP-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.37
Rot. Bonds5

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

1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea (PubChem CID 169169445) has the molecular formula C18H24F4N4O and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea
PubChem CID169169445
Molecular FormulaC18H24F4N4O
Molecular Weight388.41 g/mol
Exact Mass388.19
IUPAC Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea
SMILESCn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C18H24F4N4O/c1-26-15(24-16(27)23-9-10-5-17(19,20)6-10)13(11-3-2-4-11)14(25-26)12-7-18(21,22)8-12/h10-12H,2-9H2,1H3,(H2,23,24,27)
InChIKeyMRCQSZVBDSNDSP-UHFFFAOYSA-N
XLogP4.37
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-methyl-4-(2-methylpropyl)-1H-pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 53600269
1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
cyclopropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169263
(1R)-N-[1-cyclobutyl-3-(3-fluoro-1,3-dimethylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169265
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169267
1-[4-Cyclobutyl-5-(3-hydroxycyclobutyl)-2-methylpyrazol-3-yl]-3-(3,3-difluorocyclopentyl)urea
CID 169169268
3-cyclobutyl-N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169271
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169281
2,2-difluoroethyl N-[4-cyclobutyl-3-[3-fluoro-3-(fluoromethyl)-1-methylcyclobutyl]-1-methylpyrazol-5-yl]carbamate
CID 169169283
N-[5-(3,3-difluorocyclobutyl)-2-(2-hydroxy-2-methylpropyl)-4-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169288
(1S)-N-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169291
2,2-difluoroethyl N-[2-cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamate
CID 169169293

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea?
The IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea (CID 169169445) is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea is Cn1nc(C2CC(F)(F)C2)c(C2CCC2)c1NC(=O)NCC1CC(F)(F)C1.
What is the InChIKey of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea?
The InChIKey is MRCQSZVBDSNDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O/c1-26-15(24-16(27)23-9-10-5-17(19,20)6-10)13(11-3-2-4-11)14(25-26)12-7-18(21,22)8-12/h10-12H,2-9H2,1H3,(H2,23,24,27).
What are the key properties of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea?
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea has a molecular weight of 388.41 g/mol, XLogP of 4.37, 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-[(3,3-difluorocyclobutyl)methyl]urea is sourced from PubChem (CID 169169445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).