methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C19H15BrN2O2 — CID 1340560

IUPACmethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O2/c1-24-18(23)12-9-15-13-22(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-13H,1H3/b12-9+
InChIKeyFSGOIIMOEQCGGH-FMIVXFBMSA-N
MW383.25 g/mol
LogP4.49
Rot. Bonds4

About methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 1340560) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID1340560
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Namemethyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O2/c1-24-18(23)12-9-15-13-22(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-13H,1H3/b12-9+
InChIKeyFSGOIIMOEQCGGH-FMIVXFBMSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3882303
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475121
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 1340560) is methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is FSGOIIMOEQCGGH-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-24-18(23)12-9-15-13-22(17-5-3-2-4-6-17)21-19(15)14-7-10-16(20)11-8-14/h2-13H,1H3/b12-9+.
What are the key properties of methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 383.25 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 1340560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).