ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate

C10H12BrN3O3 — CID 54181653

IUPACethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate
SMILESC=C(Br)C(=O)Nc1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C10H12BrN3O3/c1-4-17-10(16)7-5-8(13-14(7)3)12-9(15)6(2)11/h5H,2,4H2,1,3H3,(H,12,13,15)
InChIKeyPCFNJQUBZGNBCU-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.44
Rot. Bonds4

About ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate

ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate (PubChem CID 54181653) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate
PubChem CID54181653
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Nameethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate
SMILESC=C(Br)C(=O)Nc1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C10H12BrN3O3/c1-4-17-10(16)7-5-8(13-14(7)3)12-9(15)6(2)11/h5H,2,4H2,1,3H3,(H,12,13,15)
InChIKeyPCFNJQUBZGNBCU-UHFFFAOYSA-N
XLogP1.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
ethyl 3-(dimethylamino)-1-methylpyrazole-5-carboxylate
CID 14049154
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
ethyl 1-methyl-3-(3,5,6-trimethyl-2-pyridinyl)pyrazole-5-carboxylate
CID 59946948
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride
CID 10190615
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
CID 19266999
ethyl 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 843011
ethane;ethyl 3-(furan-2-yl)-1-methylpyrazole-5-carboxylate
CID 143899550
ethyl 3-chloro-1-propylpyrazole-5-carboxylate
CID 139809067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate (CID 54181653) is ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate is C=C(Br)C(=O)Nc1cc(C(=O)OCC)n(C)n1.
What is the InChIKey of ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate?
The InChIKey is PCFNJQUBZGNBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-4-17-10(16)7-5-8(13-14(7)3)12-9(15)6(2)11/h5H,2,4H2,1,3H3,(H,12,13,15).
What are the key properties of ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate?
ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate has a molecular weight of 302.13 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 54181653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).