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

C23H25N3O4 — CID 19406622

IUPACmethyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3C(=O)OC)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-5-30-19-12-10-17(11-13-19)22(27)24-21-15(2)25-26(16(21)3)14-18-8-6-7-9-20(18)23(28)29-4/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyFMXBHQQYXVADFZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.99
Rot. Bonds7

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

methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406622) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406622
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3C(=O)OC)c2C)cc1
InChIInChI=1S/C23H25N3O4/c1-5-30-19-12-10-17(11-13-19)22(27)24-21-15(2)25-26(16(21)3)14-18-8-6-7-9-20(18)23(28)29-4/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyFMXBHQQYXVADFZ-UHFFFAOYSA-N
XLogP3.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
methyl 2-[[4-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406768
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406723
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19407906
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406622) is methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is CCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is FMXBHQQYXVADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-30-19-12-10-17(11-13-19)22(27)24-21-15(2)25-26(16(21)3)14-18-8-6-7-9-20(18)23(28)29-4/h6-13H,5,14H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).