methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

C22H21F2N3O2 — CID 156783778

IUPACmethyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(F)cc(C4CC4)cc3F)n2)ccc1C
InChIInChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-17(13)12-25-22(28)29-2)20-7-8-27(26-20)21-18(23)10-16(11-19(21)24)14-5-6-14/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,25,28)
InChIKeyQYVSFRJOZIWFLQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.86
Rot. Bonds5

About methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 156783778) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
PubChem CID156783778
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(F)cc(C4CC4)cc3F)n2)ccc1C
InChIInChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-17(13)12-25-22(28)29-2)20-7-8-27(26-20)21-18(23)10-16(11-19(21)24)14-5-6-14/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,25,28)
InChIKeyQYVSFRJOZIWFLQ-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (CID 156783778) is methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(-c2ccn(-c3c(F)cc(C4CC4)cc3F)n2)ccc1C.
What is the InChIKey of methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is QYVSFRJOZIWFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-17(13)12-25-22(28)29-2)20-7-8-27(26-20)21-18(23)10-16(11-19(21)24)14-5-6-14/h3-4,7-11,14H,5-6,12H2,1-2H3,(H,25,28).
What are the key properties of methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 397.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 156783778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).