2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate

C19H29F4N3O2 — CID 169169641

IUPAC2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate
SMILESCCC(C)(CC(F)F)c1nn(C2CCCC2)c(NC(=O)OCC(C)(F)F)c1C
InChIInChI=1S/C19H29F4N3O2/c1-5-18(3,10-14(20)21)15-12(2)16(24-17(27)28-11-19(4,22)23)26(25-15)13-8-6-7-9-13/h13-14H,5-11H2,1-4H3,(H,24,27)
InChIKeyZCGXKZJUTVJFRO-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.83
Rot. Bonds8

About 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate

2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate (PubChem CID 169169641) has the molecular formula C19H29F4N3O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate
PubChem CID169169641
Molecular FormulaC19H29F4N3O2
Molecular Weight407.45 g/mol
Exact Mass407.22
IUPAC Name2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate
SMILESCCC(C)(CC(F)F)c1nn(C2CCCC2)c(NC(=O)OCC(C)(F)F)c1C
InChIInChI=1S/C19H29F4N3O2/c1-5-18(3,10-14(20)21)15-12(2)16(24-17(27)28-11-19(4,22)23)26(25-15)13-8-6-7-9-13/h13-14H,5-11H2,1-4H3,(H,24,27)
InChIKeyZCGXKZJUTVJFRO-UHFFFAOYSA-N
XLogP5.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate?
The IUPAC name of 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate (CID 169169641) is 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate?
The canonical SMILES for 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate is CCC(C)(CC(F)F)c1nn(C2CCCC2)c(NC(=O)OCC(C)(F)F)c1C.
What is the InChIKey of 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate?
The InChIKey is ZCGXKZJUTVJFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F4N3O2/c1-5-18(3,10-14(20)21)15-12(2)16(24-17(27)28-11-19(4,22)23)26(25-15)13-8-6-7-9-13/h13-14H,5-11H2,1-4H3,(H,24,27).
What are the key properties of 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate?
2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate has a molecular weight of 407.45 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl N-[1-cyclopentyl-3-(1,1-difluoro-3-methylpentan-3-yl)-4-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 169169641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).