ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate

C13H10BrCl2N3O2 — CID 175484507

IUPACethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C13H10BrCl2N3O2/c1-2-21-13(20)10(16)6-8-7-11(14)18-19(8)12-9(15)4-3-5-17-12/h3-7H,2H2,1H3/b10-6-
InChIKeyLDOAFYFYJMDVQS-POHAHGRESA-N
MW391.05 g/mol
LogP3.83
Rot. Bonds4

About ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate

ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate (PubChem CID 175484507) has the molecular formula C13H10BrCl2N3O2 and a molecular weight of 391.05 g/mol. Its IUPAC name is ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate
PubChem CID175484507
Molecular FormulaC13H10BrCl2N3O2
Molecular Weight391.05 g/mol
Exact Mass388.93
IUPAC Nameethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C13H10BrCl2N3O2/c1-2-21-13(20)10(16)6-8-7-11(14)18-19(8)12-9(15)4-3-5-17-12/h3-7H,2H2,1H3/b10-6-
InChIKeyLDOAFYFYJMDVQS-POHAHGRESA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate (CID 175484507) is ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate is CCOC(=O)/C(Cl)=C/c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate?
The InChIKey is LDOAFYFYJMDVQS-POHAHGRESA-N. The full InChI is InChI=1S/C13H10BrCl2N3O2/c1-2-21-13(20)10(16)6-8-7-11(14)18-19(8)12-9(15)4-3-5-17-12/h3-7H,2H2,1H3/b10-6-.
What are the key properties of ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate?
ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate has a molecular weight of 391.05 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-chloroprop-2-enoate is sourced from PubChem (CID 175484507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).