(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide

C19H16BrN3O2 — CID 55583761

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C19H16BrN3O2/c1-25-18-8-5-15(20)12-14(18)4-9-19(24)22-16-6-2-13(3-7-16)17-10-11-21-23-17/h2-12H,1H3,(H,21,23)(H,22,24)/b9-4+
InChIKeyFFHMFUOEMNDYSI-RUDMXATFSA-N
MW398.26 g/mol
LogP4.50
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 55583761) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
PubChem CID55583761
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C19H16BrN3O2/c1-25-18-8-5-15(20)12-14(18)4-9-19(24)22-16-6-2-13(3-7-16)17-10-11-21-23-17/h2-12H,1H3,(H,21,23)(H,22,24)/b9-4+
InChIKeyFFHMFUOEMNDYSI-RUDMXATFSA-N
XLogP4.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 4533434
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 23097516
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide (CID 55583761) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is FFHMFUOEMNDYSI-RUDMXATFSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-25-18-8-5-15(20)12-14(18)4-9-19(24)22-16-6-2-13(3-7-16)17-10-11-21-23-17/h2-12H,1H3,(H,21,23)(H,22,24)/b9-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 398.26 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55583761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).