methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate

C19H20BrN5O3 — CID 19402436

IUPACmethyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)C(C)(C)n2cc(Br)cn2)cn1
InChIInChI=1S/C19H20BrN5O3/c1-19(2,25-11-14(20)8-22-25)18(27)23-15-9-21-24(12-15)10-13-6-4-5-7-16(13)17(26)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,27)
InChIKeyNXSJXVWGUFOZQN-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402436) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19402436
Molecular FormulaC19H20BrN5O3
Molecular Weight446.31 g/mol
Exact Mass445.07
IUPAC Namemethyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=O)C(C)(C)n2cc(Br)cn2)cn1
InChIInChI=1S/C19H20BrN5O3/c1-19(2,25-11-14(20)8-22-25)18(27)23-15-9-21-24(12-15)10-13-6-4-5-7-16(13)17(26)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,27)
InChIKeyNXSJXVWGUFOZQN-UHFFFAOYSA-N
XLogP3.05
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-bromopyrazol-1-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19346460
2-(4-bromopyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19407748
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19402437
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402436) is methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)C(C)(C)n2cc(Br)cn2)cn1.
What is the InChIKey of methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is NXSJXVWGUFOZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-19(2,25-11-14(20)8-22-25)18(27)23-15-9-21-24(12-15)10-13-6-4-5-7-16(13)17(26)28-3/h4-9,11-12H,10H2,1-3H3,(H,23,27).
What are the key properties of methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 446.31 g/mol, XLogP of 3.05, 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-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).