(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C15H15N3O3 — CID 19540846

IUPAC(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15N3O3/c1-3-17-11(2)14(10-16-17)15(19)8-7-12-5-4-6-13(9-12)18(20)21/h4-10H,3H2,1-2H3/b8-7+
InChIKeyDYJLHXHJXGDWRF-BQYQJAHWSA-N
MW285.30 g/mol
LogP3.02
Rot. Bonds5

About (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 19540846) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID19540846
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15N3O3/c1-3-17-11(2)14(10-16-17)15(19)8-7-12-5-4-6-13(9-12)18(20)21/h4-10H,3H2,1-2H3/b8-7+
InChIKeyDYJLHXHJXGDWRF-BQYQJAHWSA-N
XLogP3.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 19322983
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 170428429
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19338834
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 19540846) is (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is DYJLHXHJXGDWRF-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-17-11(2)14(10-16-17)15(19)8-7-12-5-4-6-13(9-12)18(20)21/h4-10H,3H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 285.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19540846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).