N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C21H17BrN4O3 — CID 75878290

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)ccc1OCC#N
InChIInChI=1S/C21H17BrN4O3/c1-28-20-12-15(6-8-19(20)29-11-10-23)7-9-21(27)25-17-4-2-3-5-18(17)26-14-16(22)13-24-26/h2-9,12-14H,11H2,1H3,(H,25,27)
InChIKeyMDIUXNKOTWXNNX-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 75878290) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID75878290
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)ccc1OCC#N
InChIInChI=1S/C21H17BrN4O3/c1-28-20-12-15(6-8-19(20)29-11-10-23)7-9-21(27)25-17-4-2-3-5-18(17)26-14-16(22)13-24-26/h2-9,12-14H,11H2,1H3,(H,25,27)
InChIKeyMDIUXNKOTWXNNX-UHFFFAOYSA-N
XLogP4.20
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.20
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-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75878285
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30884925
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 55493412
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 35371477
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 75878290) is N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccccc2-n2cc(Br)cn2)ccc1OCC#N.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is MDIUXNKOTWXNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-28-20-12-15(6-8-19(20)29-11-10-23)7-9-21(27)25-17-4-2-3-5-18(17)26-14-16(22)13-24-26/h2-9,12-14H,11H2,1H3,(H,25,27).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 453.30 g/mol, XLogP of 4.20, 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-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 75878290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).