(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

C23H24BrN3O4S — CID 19544967

IUPAC(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C)c([N+](=O)[O-])c3C)c2)cc1Br
InChIInChI=1S/C23H24BrN3O4S/c1-5-6-21-18(24)12-22(32-21)19(28)9-7-16-8-10-20(31-4)17(11-16)13-26-15(3)23(27(29)30)14(2)25-26/h7-12H,5-6,13H2,1-4H3/b9-7+
InChIKeyPZCXPQUXLYPPNR-VQHVLOKHSA-N
MW518.43 g/mol
LogP6.14
Rot. Bonds9

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19544967) has the molecular formula C23H24BrN3O4S and a molecular weight of 518.43 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19544967
Molecular FormulaC23H24BrN3O4S
Molecular Weight518.43 g/mol
Exact Mass517.07
IUPAC Name(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCCc1sc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C)c([N+](=O)[O-])c3C)c2)cc1Br
InChIInChI=1S/C23H24BrN3O4S/c1-5-6-21-18(24)12-22(32-21)19(28)9-7-16-8-10-20(31-4)17(11-16)13-26-15(3)23(27(29)30)14(2)25-26/h7-12H,5-6,13H2,1-4H3/b9-7+
InChIKeyPZCXPQUXLYPPNR-VQHVLOKHSA-N
XLogP6.14
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544817
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19544982
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544872
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544884
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544792
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(E)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545046

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19544967) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C)c([N+](=O)[O-])c3C)c2)cc1Br.
What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is PZCXPQUXLYPPNR-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H24BrN3O4S/c1-5-6-21-18(24)12-22(32-21)19(28)9-7-16-8-10-20(31-4)17(11-16)13-26-15(3)23(27(29)30)14(2)25-26/h7-12H,5-6,13H2,1-4H3/b9-7+.
What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 518.43 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19544967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).