methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H20BrN3O4 — CID 66988829

IUPACmethyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCn1nccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O4/c1-13(2,3)21-12(19)16-9(11(18)20-4)6-8-17-10(14)5-7-15-17/h5,7,9H,6,8H2,1-4H3,(H,16,19)
InChIKeyMUYJCRVRRIVJFD-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.10
Rot. Bonds5

About methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66988829) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID66988829
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Namemethyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCn1nccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20BrN3O4/c1-13(2,3)21-12(19)16-9(11(18)20-4)6-8-17-10(14)5-7-15-17/h5,7,9H,6,8H2,1-4H3,(H,16,19)
InChIKeyMUYJCRVRRIVJFD-UHFFFAOYSA-N
XLogP2.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134258000
(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 124679414
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11003896
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
CID 86618967

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 66988829) is methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCn1nccc1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MUYJCRVRRIVJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-13(2,3)21-12(19)16-9(11(18)20-4)6-8-17-10(14)5-7-15-17/h5,7,9H,6,8H2,1-4H3,(H,16,19).
What are the key properties of methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 362.22 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromopyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66988829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).