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

C15H12N4OS — CID 47079830

IUPAC(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cn1
InChIInChI=1S/C15H12N4OS/c1-19-9-11(8-17-19)14(20)6-5-12-10-21-15(18-12)13-4-2-3-7-16-13/h2-10H,1H3/b6-5+
InChIKeyKAIVPYFFYKINPJ-AATRIKPKSA-N
MW296.36 g/mol
LogP2.83
Rot. Bonds4

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

(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 47079830) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID47079830
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cn1
InChIInChI=1S/C15H12N4OS/c1-19-9-11(8-17-19)14(20)6-5-12-10-21-15(18-12)13-4-2-3-7-16-13/h2-10H,1H3/b6-5+
InChIKeyKAIVPYFFYKINPJ-AATRIKPKSA-N
XLogP2.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 47079830) is (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cn1.
What is the InChIKey of (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is KAIVPYFFYKINPJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-19-9-11(8-17-19)14(20)6-5-12-10-21-15(18-12)13-4-2-3-7-16-13/h2-10H,1H3/b6-5+.
What are the key properties of (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 296.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47079830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).