1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea

C19H28F4N4O — CID 169169344

IUPAC1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea
SMILESCn1nc(C2CCC(F)(F)C2)c(C2CCCC2)c1NC(=O)NC(CF)CCF
InChIInChI=1S/C19H28F4N4O/c1-27-17(25-18(28)24-14(11-21)7-9-20)15(12-4-2-3-5-12)16(26-27)13-6-8-19(22,23)10-13/h12-14H,2-11H2,1H3,(H2,24,25,28)
InChIKeyKZTJKEDARDHIDU-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea

1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea (PubChem CID 169169344) has the molecular formula C19H28F4N4O and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea
PubChem CID169169344
Molecular FormulaC19H28F4N4O
Molecular Weight404.45 g/mol
Exact Mass404.22
IUPAC Name1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea
SMILESCn1nc(C2CCC(F)(F)C2)c(C2CCCC2)c1NC(=O)NC(CF)CCF
InChIInChI=1S/C19H28F4N4O/c1-27-17(25-18(28)24-14(11-21)7-9-20)15(12-4-2-3-5-12)16(26-27)13-6-8-19(22,23)10-13/h12-14H,2-11H2,1H3,(H2,24,25,28)
InChIKeyKZTJKEDARDHIDU-UHFFFAOYSA-N
XLogP4.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
1-[4-(Azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 169169302
1-[4-Cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169307
N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluoroazetidine-1-carboxamide
CID 169169308
N-[4-cyclobutyl-3-[(3,3-difluorocyclopentyl)methyl]-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169309
[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]urea;propane
CID 169169402
[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]urea
CID 169169403
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(E)-pent-2-en-3-yl]urea
CID 169169405
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(1R)-3,3-difluorocyclopentyl]urea
CID 169169444
1-[4-Cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(3,3-difluorocyclobutyl)methyl]urea
CID 169169445
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
CID 169169468
1-[4-Cyclopropyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169492

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea?
The IUPAC name of 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea (CID 169169344) is 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea.
What is the SMILES notation for 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea?
The canonical SMILES for 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea is Cn1nc(C2CCC(F)(F)C2)c(C2CCCC2)c1NC(=O)NC(CF)CCF.
What is the InChIKey of 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea?
The InChIKey is KZTJKEDARDHIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4N4O/c1-27-17(25-18(28)24-14(11-21)7-9-20)15(12-4-2-3-5-12)16(26-27)13-6-8-19(22,23)10-13/h12-14H,2-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea?
1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea has a molecular weight of 404.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea is sourced from PubChem (CID 169169344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).