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

C23H31F2N3O4 — CID 68683229

IUPACtert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOCc1c(CN(C(=O)OC(C)(C)C)C2CCOCC2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H31F2N3O4/c1-23(2,3)32-22(29)28(18-6-8-31-9-7-18)13-20-19(14-30-5)21(27(4)26-20)15-10-16(24)12-17(25)11-15/h10-12,18H,6-9,13-14H2,1-5H3
InChIKeyLSXBEIGGSPQWPY-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.43
Rot. Bonds6

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

tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 68683229) has the molecular formula C23H31F2N3O4 and a molecular weight of 451.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
PubChem CID68683229
Molecular FormulaC23H31F2N3O4
Molecular Weight451.51 g/mol
Exact Mass451.23
IUPAC Nametert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOCc1c(CN(C(=O)OC(C)(C)C)C2CCOCC2)nn(C)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H31F2N3O4/c1-23(2,3)32-22(29)28(18-6-8-31-9-7-18)13-20-19(14-30-5)21(27(4)26-20)15-10-16(24)12-17(25)11-15/h10-12,18H,6-9,13-14H2,1-5H3
InChIKeyLSXBEIGGSPQWPY-UHFFFAOYSA-N
XLogP4.43
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
US10183913, Example 351
CID 68029533
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methoxy]piperidine
CID 75518409
3-[1-(3,5-Difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-C]pyrazole
CID 132335665
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 164639037
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
benzyl 2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 66523230
[[1-(Oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760202
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
tert-butyl N-[[1-(cyclohexylmethyl)-5-[(2,5-difluorophenyl)methoxy]-4-methylpyrazol-3-yl]methyl]-N-methylcarbamate
CID 68029071
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-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68683772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate (CID 68683229) is tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate is COCc1c(CN(C(=O)OC(C)(C)C)C2CCOCC2)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-(oxan-4-yl)carbamate?
The InChIKey is LSXBEIGGSPQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O4/c1-23(2,3)32-22(29)28(18-6-8-31-9-7-18)13-20-19(14-30-5)21(27(4)26-20)15-10-16(24)12-17(25)11-15/h10-12,18H,6-9,13-14H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 451.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-yl)carbamate is sourced from PubChem (CID 68683229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).