(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one

C16H18N4O3 — CID 6518109

IUPAC(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(2)19(17-11)15(10-18(3)4)16(21)13-6-5-7-14(9-13)20(22)23/h5-10H,1-4H3/b15-10-
InChIKeyOREOIQFVTZZEMH-GDNBJRDFSA-N
MW314.35 g/mol
LogP2.65
Rot. Bonds5

About (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one

(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 6518109) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID6518109
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(2)19(17-11)15(10-18(3)4)16(21)13-6-5-7-14(9-13)20(22)23/h5-10H,1-4H3/b15-10-
InChIKeyOREOIQFVTZZEMH-GDNBJRDFSA-N
XLogP2.65
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole
CID 768298
(3,5-Dimethylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone
CID 1859492
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-1-ethanone
CID 3580069
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
ST008431
CID 683545
(3,5-Dimethyl-pyrazol-1-yl)-(2-methyl-3-nitro-phenyl)-methanone
CID 772148
1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone
CID 3758949
(E)-3-(dimethylamino)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-phenyl-2-propen-1-one
CID 5929755
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 896021
N,N-dimethyl-3-(3-nitrophenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976387
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 4863207
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(p-tolyl)-ethanone
CID 3705199

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 6518109) is (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one is Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is OREOIQFVTZZEMH-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-8-12(2)19(17-11)15(10-18(3)4)16(21)13-6-5-7-14(9-13)20(22)23/h5-10H,1-4H3/b15-10-.
What are the key properties of (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
(Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 314.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 6518109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).