(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

C19H18BrN3O3S — CID 25476830

IUPAC(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OC)c1
InChIInChI=1S/C19H18BrN3O3S/c1-25-15-7-13(8-16(10-15)26-2)3-4-19(24)22-18-5-6-21-23(18)11-17-9-14(20)12-27-17/h3-10,12H,11H2,1-2H3,(H,22,24)/b4-3+
InChIKeyMEJBSAYYFHRNOQ-ONEGZZNKSA-N
MW448.34 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 25476830) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID25476830
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OC)c1
InChIInChI=1S/C19H18BrN3O3S/c1-25-15-7-13(8-16(10-15)26-2)3-4-19(24)22-18-5-6-21-23(18)11-17-9-14(20)12-27-17/h3-10,12H,11H2,1-2H3,(H,22,24)/b4-3+
InChIKeyMEJBSAYYFHRNOQ-ONEGZZNKSA-N
XLogP4.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.42
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

(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617123
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-2-(3-methoxyphenyl)acetamide
CID 18190050
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965
N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 134013021
(E)-N-(2-butylpyrazol-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 86983051
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-N-(4-bromo-2-chlorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26705873
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7504750
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide (CID 25476830) is (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OC)c1.
What is the InChIKey of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MEJBSAYYFHRNOQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-25-15-7-13(8-16(10-15)26-2)3-4-19(24)22-18-5-6-21-23(18)11-17-9-14(20)12-27-17/h3-10,12H,11H2,1-2H3,(H,22,24)/b4-3+.
What are the key properties of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 448.34 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 25476830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).