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

C11H12N4O — CID 19543302

IUPAC(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccn(C)n2)cn1
InChIInChI=1S/C11H12N4O/c1-14-6-5-10(13-14)3-4-11(16)9-7-12-15(2)8-9/h3-8H,1-2H3/b4-3+
InChIKeyDTSMIIUFXXNVGN-ONEGZZNKSA-N
MW216.24 g/mol
LogP1.05
Rot. Bonds3

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

(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543302) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543302
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccn(C)n2)cn1
InChIInChI=1S/C11H12N4O/c1-14-6-5-10(13-14)3-4-11(16)9-7-12-15(2)8-9/h3-8H,1-2H3/b4-3+
InChIKeyDTSMIIUFXXNVGN-ONEGZZNKSA-N
XLogP1.05
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543302) is (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2ccn(C)n2)cn1.
What is the InChIKey of (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DTSMIIUFXXNVGN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N4O/c1-14-6-5-10(13-14)3-4-11(16)9-7-12-15(2)8-9/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 216.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).