(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one

C8H10N4O3 — CID 59376364

IUPAC(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O3/c1-11(2)4-3-7(13)8-6(12(14)15)5-9-10-8/h3-5H,1-2H3,(H,9,10)/b4-3+
InChIKeyBTPWEYSNNASBNE-ONEGZZNKSA-N
MW210.19 g/mol
LogP0.58
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 59376364) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one
PubChem CID59376364
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O3/c1-11(2)4-3-7(13)8-6(12(14)15)5-9-10-8/h3-5H,1-2H3,(H,9,10)/b4-3+
InChIKeyBTPWEYSNNASBNE-ONEGZZNKSA-N
XLogP0.58
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one (CID 59376364) is (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one?
The InChIKey is BTPWEYSNNASBNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-11(2)4-3-7(13)8-6(12(14)15)5-9-10-8/h3-5H,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 210.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 59376364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).