(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C18H17FN4O — CID 47079837

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1cnn(C)c1
InChIInChI=1S/C18H17FN4O/c1-12-17(8-9-18(24)14-10-20-22(3)11-14)13(2)23(21-12)16-6-4-15(19)5-7-16/h4-11H,1-3H3/b9-8+
InChIKeyQQOCAALMVGRQGE-CMDGGOBGSA-N
MW324.36 g/mol
LogP3.26
Rot. Bonds4

About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 47079837) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID47079837
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1cnn(C)c1
InChIInChI=1S/C18H17FN4O/c1-12-17(8-9-18(24)14-10-20-22(3)11-14)13(2)23(21-12)16-6-4-15(19)5-7-16/h4-11H,1-3H3/b9-8+
InChIKeyQQOCAALMVGRQGE-CMDGGOBGSA-N
XLogP3.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.26
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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 47079837) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1cnn(C)c1.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QQOCAALMVGRQGE-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-12-17(8-9-18(24)14-10-20-22(3)11-14)13(2)23(21-12)16-6-4-15(19)5-7-16/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 324.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 47079837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).