methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C23H23F2N3O5 — CID 19406723

IUPACmethyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1C
InChIInChI=1S/C23H23F2N3O5/c1-13-20(26-21(29)15-9-10-18(33-23(24)25)19(11-15)31-3)14(2)28(27-13)12-16-7-5-6-8-17(16)22(30)32-4/h5-11,23H,12H2,1-4H3,(H,26,29)
InChIKeyIMEFCICCYVSGEQ-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.20
Rot. Bonds8

About methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406723) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406723
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Namemethyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1C
InChIInChI=1S/C23H23F2N3O5/c1-13-20(26-21(29)15-9-10-18(33-23(24)25)19(11-15)31-3)14(2)28(27-13)12-16-7-5-6-8-17(16)22(30)32-4/h5-11,23H,12H2,1-4H3,(H,26,29)
InChIKeyIMEFCICCYVSGEQ-UHFFFAOYSA-N
XLogP4.20
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406768
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
4-(difluoromethoxy)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-methoxybenzamide
CID 4864770
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406883
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406765
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406723) is methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1C.
What is the InChIKey of methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is IMEFCICCYVSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-13-20(26-21(29)15-9-10-18(33-23(24)25)19(11-15)31-3)14(2)28(27-13)12-16-7-5-6-8-17(16)22(30)32-4/h5-11,23H,12H2,1-4H3,(H,26,29).
What are the key properties of methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).