(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide

C20H18BrN3O2 — CID 16564214

IUPAC(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-26-18-5-3-2-4-16(18)8-11-20(25)23-19-12-13-22-24(19)14-15-6-9-17(21)10-7-15/h2-13H,14H2,1H3,(H,23,25)/b11-8+
InChIKeyRUTXPPZTMGPNDO-DHZHZOJOSA-N
MW412.29 g/mol
LogP4.35
Rot. Bonds6

About (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 16564214) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID16564214
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-26-18-5-3-2-4-16(18)8-11-20(25)23-19-12-13-22-24(19)14-15-6-9-17(21)10-7-15/h2-13H,14H2,1H3,(H,23,25)/b11-8+
InChIKeyRUTXPPZTMGPNDO-DHZHZOJOSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7504750
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
1-(2-benzylpyrazol-3-yl)-3-(2-methoxyphenyl)urea
CID 2544645
(E)-3-(2-bromophenyl)-N-(2-propylpyrazol-3-yl)prop-2-enamide
CID 55673218
3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772234
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78813776
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 16564265
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 16564214) is (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is RUTXPPZTMGPNDO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-26-18-5-3-2-4-16(18)8-11-20(25)23-19-12-13-22-24(19)14-15-6-9-17(21)10-7-15/h2-13H,14H2,1H3,(H,23,25)/b11-8+.
What are the key properties of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 412.29 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16564214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).