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

C15H15N3O3 — CID 19561011

IUPAC(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H15N3O3/c1-3-17-11(2)12(10-16-17)8-9-15(19)13-6-4-5-7-14(13)18(20)21/h4-10H,3H2,1-2H3/b9-8+
InChIKeyLYSDKMCCYHAADH-CMDGGOBGSA-N
MW285.30 g/mol
LogP3.02
Rot. Bonds5

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

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19561011) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19561011
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H15N3O3/c1-3-17-11(2)12(10-16-17)8-9-15(19)13-6-4-5-7-14(13)18(20)21/h4-10H,3H2,1-2H3/b9-8+
InChIKeyLYSDKMCCYHAADH-CMDGGOBGSA-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)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562702
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19569257
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17022390
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560591
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 19561011) is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one is CCn1ncc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is LYSDKMCCYHAADH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-17-11(2)12(10-16-17)8-9-15(19)13-6-4-5-7-14(13)18(20)21/h4-10H,3H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-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)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19561011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).