methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate

C12H13BrN4O2 — CID 102808968

IUPACmethyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCNc1nn(-c2ccc(Br)cc2)c(N)c1C(=O)OC
InChIInChI=1S/C12H13BrN4O2/c1-15-11-9(12(18)19-2)10(14)17(16-11)8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3,(H,15,16)
InChIKeySZRSHOBEUIGVQJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.05
Rot. Bonds3

About methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate

methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate (PubChem CID 102808968) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
PubChem CID102808968
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Namemethyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCNc1nn(-c2ccc(Br)cc2)c(N)c1C(=O)OC
InChIInChI=1S/C12H13BrN4O2/c1-15-11-9(12(18)19-2)10(14)17(16-11)8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3,(H,15,16)
InChIKeySZRSHOBEUIGVQJ-UHFFFAOYSA-N
XLogP2.05
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(2-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808592
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102809174
methyl 5-amino-3-(methylamino)-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylate
CID 102809021
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113
methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808106
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809172
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate
CID 102808854
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759
methyl 5-amino-3-(ethylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 102808930
methyl 5-amino-3-(cyclobutylamino)-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 102808565
methyl 5-amino-3-(ethylamino)-1-(2-fluorophenyl)pyrazole-4-carboxylate
CID 102808285

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate (CID 102808968) is methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate is CNc1nn(-c2ccc(Br)cc2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The InChIKey is SZRSHOBEUIGVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-15-11-9(12(18)19-2)10(14)17(16-11)8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate has a molecular weight of 325.17 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).