(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C18H15BrN2OS — CID 19569444

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cc(Br)cs1
InChIInChI=1S/C18H15BrN2OS/c1-12-16(8-9-17(22)18-10-14(19)11-23-18)13(2)21(20-12)15-6-4-3-5-7-15/h3-11H,1-2H3/b9-8+
InChIKeyRMPALDZMPCVNBL-CMDGGOBGSA-N
MW387.30 g/mol
LogP5.21
Rot. Bonds4

About (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19569444) has the molecular formula C18H15BrN2OS and a molecular weight of 387.30 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19569444
Molecular FormulaC18H15BrN2OS
Molecular Weight387.30 g/mol
Exact Mass386.01
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cc(Br)cs1
InChIInChI=1S/C18H15BrN2OS/c1-12-16(8-9-17(22)18-10-14(19)11-23-18)13(2)21(20-12)15-6-4-3-5-7-15/h3-11H,1-2H3/b9-8+
InChIKeyRMPALDZMPCVNBL-CMDGGOBGSA-N
XLogP5.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 19569444) is (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cc(Br)cs1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is RMPALDZMPCVNBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15BrN2OS/c1-12-16(8-9-17(22)18-10-14(19)11-23-18)13(2)21(20-12)15-6-4-3-5-7-15/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 387.30 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19569444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).