N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C21H21F2N3O4 — CID 19276336

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C21H21F2N3O4/c1-13-8-14(2)10-16(9-13)29-12-26-7-6-17(25-26)20(27)24-15-4-5-18(30-21(22)23)19(11-15)28-3/h4-11,21H,12H2,1-3H3,(H,24,27)
InChIKeyXVPBBFZRHOQGNE-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.40
Rot. Bonds8

About N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19276336) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19276336
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C21H21F2N3O4/c1-13-8-14(2)10-16(9-13)29-12-26-7-6-17(25-26)20(27)24-15-4-5-18(30-21(22)23)19(11-15)28-3/h4-11,21H,12H2,1-3H3,(H,24,27)
InChIKeyXVPBBFZRHOQGNE-UHFFFAOYSA-N
XLogP4.40
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280073
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
CID 19275452
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277262
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19264387
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280074
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19271867
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
N-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277201
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19275512
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
1-[(3,5-dimethylphenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
CID 19276119

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 19276336) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is COc1cc(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is XVPBBFZRHOQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-13-8-14(2)10-16(9-13)29-12-26-7-6-17(25-26)20(27)24-15-4-5-18(30-21(22)23)19(11-15)28-3/h4-11,21H,12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).