(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H20N4O3S — CID 6035704

IUPAC(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N4O3S/c1-19-27(26(33)16-15-20-9-8-14-23(17-20)32(34)35)36-28(29-19)31-25(22-12-6-3-7-13-22)18-24(30-31)21-10-4-2-5-11-21/h2-18H,1H3/b16-15+
InChIKeyCJUKTJXWIFOPJJ-FOCLMDBBSA-N
MW492.56 g/mol
LogP6.78
Rot. Bonds7

About (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 6035704) has the molecular formula C28H20N4O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID6035704
Molecular FormulaC28H20N4O3S
Molecular Weight492.56 g/mol
Exact Mass492.13
IUPAC Name(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H20N4O3S/c1-19-27(26(33)16-15-20-9-8-14-23(17-20)32(34)35)36-28(29-19)31-25(22-12-6-3-7-13-22)18-24(30-31)21-10-4-2-5-11-21/h2-18H,1H3/b16-15+
InChIKeyCJUKTJXWIFOPJJ-FOCLMDBBSA-N
XLogP6.78
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 6035704) is (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is CJUKTJXWIFOPJJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H20N4O3S/c1-19-27(26(33)16-15-20-9-8-14-23(17-20)32(34)35)36-28(29-19)31-25(22-12-6-3-7-13-22)18-24(30-31)21-10-4-2-5-11-21/h2-18H,1H3/b16-15+.
What are the key properties of (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 492.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 6035704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).