ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate

C13H13BrN4O3 — CID 107346848

IUPACethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2C(N)=O)cc1N
InChIInChI=1S/C13H13BrN4O3/c1-2-21-13(20)11-8(15)6-18(17-11)9-5-3-4-7(14)10(9)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19)
InChIKeyLYZLWIDGJWZKJX-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate

ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate (PubChem CID 107346848) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate
PubChem CID107346848
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Nameethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2C(N)=O)cc1N
InChIInChI=1S/C13H13BrN4O3/c1-2-21-13(20)11-8(15)6-18(17-11)9-5-3-4-7(14)10(9)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19)
InChIKeyLYZLWIDGJWZKJX-UHFFFAOYSA-N
XLogP1.49
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-1-(6-carbamoyl-2-pyridinyl)pyrazole-3-carboxylate
CID 107346831
ethyl 4-amino-1-(3-chloro-2-cyanophenyl)pyrazole-3-carboxylate
CID 107346828
ethyl 4-amino-1-isoquinolin-4-ylpyrazole-3-carboxylate
CID 107346797
methyl 4-amino-1-(2-carbamoylphenyl)pyrazole-3-carboxylate
CID 107346310
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
ethyl 4-amino-1-quinolin-2-ylpyrazole-3-carboxylate
CID 107346740
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 107344799
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
4-(4-amino-3-carbamoylpyrazol-1-yl)-2,6-dimethylpyridine-3-carboxamide
CID 107346578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate (CID 107346848) is ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2C(N)=O)cc1N.
What is the InChIKey of ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is LYZLWIDGJWZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-21-13(20)11-8(15)6-18(17-11)9-5-3-4-7(14)10(9)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19).
What are the key properties of ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate?
ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 353.18 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(3-bromo-2-carbamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107346848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).