methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate

C20H22BrN5O3 — CID 19402437

IUPACmethyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)C(C)n2nc(C)c(Br)c2C)cn1
InChIInChI=1S/C20H22BrN5O3/c1-12-18(21)13(2)26(24-12)14(3)19(27)23-16-9-22-25(11-16)10-15-7-5-6-8-17(15)20(28)29-4/h5-9,11,14H,10H2,1-4H3,(H,23,27)
InChIKeyBHDCLMPUUPWLEY-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402437) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19402437
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Namemethyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)C(C)n2nc(C)c(Br)c2C)cn1
InChIInChI=1S/C20H22BrN5O3/c1-12-18(21)13(2)26(24-12)14(3)19(27)23-16-9-22-25(11-16)10-15-7-5-6-8-17(15)20(28)29-4/h5-9,11,14H,10H2,1-4H3,(H,23,27)
InChIKeyBHDCLMPUUPWLEY-UHFFFAOYSA-N
XLogP3.49
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19538173
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19564238
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19538358
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402436
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19532125
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533688
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534643

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate (CID 19402437) is methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)C(C)n2nc(C)c(Br)c2C)cn1.
What is the InChIKey of methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is BHDCLMPUUPWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-12-18(21)13(2)26(24-12)14(3)19(27)23-16-9-22-25(11-16)10-15-7-5-6-8-17(15)20(28)29-4/h5-9,11,14H,10H2,1-4H3,(H,23,27).
What are the key properties of methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 460.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).