ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate

C15H18BrN3O2 — CID 172773105

IUPACethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1C[C@H](N)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-2-21-15(20)14-6-7-18-19(14)10-13(17)9-11-4-3-5-12(16)8-11/h3-8,13H,2,9-10,17H2,1H3/t13-/m1/s1
InChIKeyNFMFETMFFDQGJL-CYBMUJFWSA-N
MW352.23 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate

ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate (PubChem CID 172773105) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate
PubChem CID172773105
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nameethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1C[C@H](N)Cc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3O2/c1-2-21-15(20)14-6-7-18-19(14)10-13(17)9-11-4-3-5-12(16)8-11/h3-8,13H,2,9-10,17H2,1H3/t13-/m1/s1
InChIKeyNFMFETMFFDQGJL-CYBMUJFWSA-N
XLogP2.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(fluoromethyl)pyrazole-3-carboxylate
CID 140995866
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CID 118476421
1-(3-bromophenyl)butan-2-amine;hydrochloride
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CID 112619281
ethyl 5-[[2-[(3-bromophenyl)methyl]pyrazol-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55776529
ethyl 2-[2-(dimethylamino)ethyl]pyrazole-3-carboxylate
CID 155487137
ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
CID 44890952
1-(3-bromophenyl)-3-pyrrolidin-1-ylpropan-2-amine
CID 82307455
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2-bromo-3-(3-bromophenyl)propanamide
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CID 86711486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate (CID 172773105) is ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1C[C@H](N)Cc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate?
The InChIKey is NFMFETMFFDQGJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-21-15(20)14-6-7-18-19(14)10-13(17)9-11-4-3-5-12(16)8-11/h3-8,13H,2,9-10,17H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate?
ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate is sourced from PubChem (CID 172773105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).