N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H20BrN3O4 — CID 75878285

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)cc(OC)c1OC
InChIInChI=1S/C21H20BrN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20(26)24-16-6-4-5-7-17(16)25-13-15(22)12-23-25/h4-13H,1-3H3,(H,24,26)
InChIKeyJINBFRARLDZYPQ-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.31
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 75878285) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID75878285
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)cc(OC)c1OC
InChIInChI=1S/C21H20BrN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20(26)24-16-6-4-5-7-17(16)25-13-15(22)12-23-25/h4-13H,1-3H3,(H,24,26)
InChIKeyJINBFRARLDZYPQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75878290
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
(E)-N-(2-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7929957
(E)-3-(4-aminophenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360146
(E)-N-(2,3-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 60596805
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 75878285) is N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)cc(OC)c1OC.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JINBFRARLDZYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20(26)24-16-6-4-5-7-17(16)25-13-15(22)12-23-25/h4-13H,1-3H3,(H,24,26).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 458.31 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75878285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).