methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate

C19H23F2N3O5 — CID 55520143

IUPACmethyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H23F2N3O5/c1-10-12(11(2)24(3)23-10)6-7-17(25)22-14-9-16(29-19(20)21)15(27-4)8-13(14)18(26)28-5/h8-9,19H,6-7H2,1-5H3,(H,22,25)
InChIKeyIKWUAKFRUKGZHQ-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.00
Rot. Bonds8

About methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate

methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate (PubChem CID 55520143) has the molecular formula C19H23F2N3O5 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate
PubChem CID55520143
Molecular FormulaC19H23F2N3O5
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H23F2N3O5/c1-10-12(11(2)24(3)23-10)6-7-17(25)22-14-9-16(29-19(20)21)15(27-4)8-13(14)18(26)28-5/h8-9,19H,6-7H2,1-5H3,(H,22,25)
InChIKeyIKWUAKFRUKGZHQ-UHFFFAOYSA-N
XLogP3.00
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732
N-(3,4,5-trimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17499400
N-(2-amino-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119421250
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55519103
methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 55519315
methyl 4-(difluoromethoxy)-2-[(3,5-dimethoxybenzoyl)amino]-5-methoxybenzoate
CID 55518993
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
N-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37314274
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
methyl 4-(difluoromethoxy)-2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5-methoxybenzoate
CID 55520341
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46530055
5-chloro-N-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzamide
CID 51090118

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate (CID 55520143) is methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate?
The InChIKey is IKWUAKFRUKGZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O5/c1-10-12(11(2)24(3)23-10)6-7-17(25)22-14-9-16(29-19(20)21)15(27-4)8-13(14)18(26)28-5/h8-9,19H,6-7H2,1-5H3,(H,22,25).
What are the key properties of methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate?
methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate has a molecular weight of 411.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-5-methoxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 55520143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).