methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate

C11H14BrN3O2 — CID 134087191

IUPACmethyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2ccc(Br)cc2)C1N
InChIInChI=1S/C11H14BrN3O2/c1-17-11(16)10-8(13)9(14-15-10)6-2-4-7(12)5-3-6/h2-5,8-10,14-15H,13H2,1H3
InChIKeyBIXOBAMQZVBCBD-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.47
Rot. Bonds2

About methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate

methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate (PubChem CID 134087191) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
PubChem CID134087191
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Namemethyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2ccc(Br)cc2)C1N
InChIInChI=1S/C11H14BrN3O2/c1-17-11(16)10-8(13)9(14-15-10)6-2-4-7(12)5-3-6/h2-5,8-10,14-15H,13H2,1H3
InChIKeyBIXOBAMQZVBCBD-UHFFFAOYSA-N
XLogP0.47
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 102039177
methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
CID 77212993
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
methyl (2S,6R)-6-(4-bromophenyl)-4-oxopiperidine-2-carboxylate
CID 71507820
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974
4-bromo-5-(4-bromophenyl)pyrazolidin-3-amine
CID 138059026
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703
methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170989

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate (CID 134087191) is methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate is COC(=O)C1NNC(c2ccc(Br)cc2)C1N.
What is the InChIKey of methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate?
The InChIKey is BIXOBAMQZVBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-17-11(16)10-8(13)9(14-15-10)6-2-4-7(12)5-3-6/h2-5,8-10,14-15H,13H2,1H3.
What are the key properties of methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate?
methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate has a molecular weight of 300.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 134087191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).