[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C19H17BrN2O3 — CID 8933026

IUPAC[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C)n(-c2ccc(COC(=O)/C=C/c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-13-11-14(2)22(21-13)16-5-3-15(4-6-16)12-24-19(23)10-8-17-7-9-18(20)25-17/h3-11H,12H2,1-2H3/b10-8+
InChIKeyDZYCLRLLMQAINM-CSKARUKUSA-N
MW401.26 g/mol
LogP4.60
Rot. Bonds5

About [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 8933026) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID8933026
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1cc(C)n(-c2ccc(COC(=O)/C=C/c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C19H17BrN2O3/c1-13-11-14(2)22(21-13)16-5-3-15(4-6-16)12-24-19(23)10-8-17-7-9-18(20)25-17/h3-11H,12H2,1-2H3/b10-8+
InChIKeyDZYCLRLLMQAINM-CSKARUKUSA-N
XLogP4.60
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.60
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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Related Compounds

(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875213
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4692333
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5033292
(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953426
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868653

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 8933026) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is Cc1cc(C)n(-c2ccc(COC(=O)/C=C/c3ccc(Br)o3)cc2)n1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is DZYCLRLLMQAINM-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-13-11-14(2)22(21-13)16-5-3-15(4-6-16)12-24-19(23)10-8-17-7-9-18(20)25-17/h3-11H,12H2,1-2H3/b10-8+.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 401.26 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 8933026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).