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

C22H29F2N3O4 — CID 68684475

IUPACtert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOCc1c(-c2cc(F)cc(F)c2)n[nH]c1CN(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(28)27(17-5-7-30-8-6-17)12-19-18(13-29-4)20(26-25-19)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3,(H,25,26)
InChIKeyXLQBDGJBHHZCHM-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.42
Rot. Bonds6

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

tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 68684475) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate
PubChem CID68684475
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Nametert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOCc1c(-c2cc(F)cc(F)c2)n[nH]c1CN(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(28)27(17-5-7-30-8-6-17)12-19-18(13-29-4)20(26-25-19)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3,(H,25,26)
InChIKeyXLQBDGJBHHZCHM-UHFFFAOYSA-N
XLogP4.42
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate (CID 68684475) is tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate is COCc1c(-c2cc(F)cc(F)c2)n[nH]c1CN(C(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is XLQBDGJBHHZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-22(2,3)31-21(28)27(17-5-7-30-8-6-17)12-19-18(13-29-4)20(26-25-19)14-9-15(23)11-16(24)10-14/h9-11,17H,5-8,12-13H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 437.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3,5-difluorophenyl)-4-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 68684475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).