tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

C23H30F3N3O3 — CID 68683772

IUPACtert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESCOCc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H30F3N3O3/c1-23(2,3)32-22(30)29(18-7-6-15(24)11-18)12-20-19(13-31-5)21(28(4)27-20)14-8-16(25)10-17(26)9-14/h8-10,15,18H,6-7,11-13H2,1-5H3/t15-,18+/m1/s1
InChIKeyPLILAEUYTBWNNW-QAPCUYQASA-N
MW453.51 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate

tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (PubChem CID 68683772) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
PubChem CID68683772
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
SMILESCOCc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H30F3N3O3/c1-23(2,3)32-22(30)29(18-7-6-15(24)11-18)12-20-19(13-31-5)21(28(4)27-20)14-8-16(25)10-17(26)9-14/h8-10,15,18H,6-7,11-13H2,1-5H3/t15-,18+/m1/s1
InChIKeyPLILAEUYTBWNNW-QAPCUYQASA-N
XLogP5.14
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R)-N-((5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273546
US11576897, Example 495
CID 68029495
3-[1-(3,5-Difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-C]pyrazole
CID 132335665
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
tert-butyl N-[[5-(3,5-difluorophenyl)-4-ethenyl-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68681737
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
CID 68683229
cis-(1S,3R)-N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl]-3-fluorocyclopentan-1-amine
CID 68683315
N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]oxan-4-amine
CID 68683812
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68685858
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate (CID 68683772) is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is COCc1c(CN(C(=O)OC(C)(C)C)[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
The InChIKey is PLILAEUYTBWNNW-QAPCUYQASA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-23(2,3)32-22(30)29(18-7-6-15(24)11-18)12-20-19(13-31-5)21(28(4)27-20)14-8-16(25)10-17(26)9-14/h8-10,15,18H,6-7,11-13H2,1-5H3/t15-,18+/m1/s1.
What are the key properties of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate?
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate is sourced from PubChem (CID 68683772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).