methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate

C15H17BrN2O2 — CID 53263021

IUPACmethyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(C)(C)C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-11(16)12(14(19)20-4)17-18(13)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyBYPPTUQEKZLQLS-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.72
Rot. Bonds2

About methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate

methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate (PubChem CID 53263021) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
PubChem CID53263021
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(C)(C)C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-11(16)12(14(19)20-4)17-18(13)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyBYPPTUQEKZLQLS-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
methyl 4-bromo-5-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-phenylpyrazole-3-carboxylate
CID 102361926
4-bromo-1-(2-bromophenyl)-5-tert-butylpyrazole-3-carboxylic acid
CID 62875133
4-bromo-5-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 139804749
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
CID 62874801
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
CID 56693895
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate (CID 53263021) is methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(C(C)(C)C)c1Br.
What is the InChIKey of methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is BYPPTUQEKZLQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2,3)13-11(16)12(14(19)20-4)17-18(13)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate?
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 337.22 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 53263021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).