methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

C21H21F2N3O3 — CID 90111811

IUPACmethyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3ccc(OC(F)F)cc3C)n2)ccc1C
InChIInChI=1S/C21H21F2N3O3/c1-13-4-5-15(11-16(13)12-24-21(27)28-3)18-8-9-26(25-18)19-7-6-17(10-14(19)2)29-20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27)
InChIKeyKTKXBRTVBBBYAW-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.61
Rot. Bonds6

About methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 90111811) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
PubChem CID90111811
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3ccc(OC(F)F)cc3C)n2)ccc1C
InChIInChI=1S/C21H21F2N3O3/c1-13-4-5-15(11-16(13)12-24-21(27)28-3)18-8-9-26(25-18)19-7-6-17(10-14(19)2)29-20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27)
InChIKeyKTKXBRTVBBBYAW-UHFFFAOYSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (CID 90111811) is methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(-c2ccn(-c3ccc(OC(F)F)cc3C)n2)ccc1C.
What is the InChIKey of methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is KTKXBRTVBBBYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-13-4-5-15(11-16(13)12-24-21(27)28-3)18-8-9-26(25-18)19-7-6-17(10-14(19)2)29-20(22)23/h4-11,20H,12H2,1-3H3,(H,24,27).
What are the key properties of methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 90111811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).