methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

C21H25N5O3 — CID 19406662

IUPACmethyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)20(27)22-19-13(2)24-26(15(19)4)11-16-9-7-8-10-17(16)21(28)29-6/h7-10H,11H2,1-6H3,(H,22,27)
InChIKeyUMZVQDOGBVHIKD-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406662) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19406662
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Namemethyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)20(27)22-19-13(2)24-26(15(19)4)11-16-9-7-8-10-17(16)21(28)29-6/h7-10H,11H2,1-6H3,(H,22,27)
InChIKeyUMZVQDOGBVHIKD-UHFFFAOYSA-N
XLogP2.94
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(furan-2-carbonylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406670
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281628
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-(cyclohexylcarbamoylamino)-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19448063
methyl 2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 82969757
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481204
methyl 2-[[4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406723
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
methyl 2-[[4-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406768

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (CID 19406662) is methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2c(C)nn(C)c2C)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is UMZVQDOGBVHIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-12-18(14(3)25(5)23-12)20(27)22-19-13(2)24-26(15(19)4)11-16-9-7-8-10-17(16)21(28)29-6/h7-10H,11H2,1-6H3,(H,22,27).
What are the key properties of methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 395.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).