(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C20H19N3O4S — CID 19556822

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H19N3O4S/c1-13-8-18(14(2)28-13)19(24)6-4-15-5-7-20(27-3)16(9-15)11-22-12-17(10-21-22)23(25)26/h4-10,12H,11H2,1-3H3/b6-4+
InChIKeyKLPKOSNKAYRWKD-GQCTYLIASA-N
MW397.46 g/mol
LogP4.42
Rot. Bonds7

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19556822) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID19556822
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H19N3O4S/c1-13-8-18(14(2)28-13)19(24)6-4-15-5-7-20(27-3)16(9-15)11-22-12-17(10-21-22)23(25)26/h4-10,12H,11H2,1-3H3/b6-4+
InChIKeyKLPKOSNKAYRWKD-GQCTYLIASA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.42
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'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 17123895
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560756
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568853
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556882
1-[(E)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6879460
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19556822) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is KLPKOSNKAYRWKD-GQCTYLIASA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-8-18(14(2)28-13)19(24)6-4-15-5-7-20(27-3)16(9-15)11-22-12-17(10-21-22)23(25)26/h4-10,12H,11H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 397.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19556822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).