(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C19H17N3O3S — CID 52794297

IUPAC(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])s2)cn1
InChIInChI=1S/C19H17N3O3S/c1-13(2)21-12-14(11-20-21)18(23)9-7-15-8-10-19(26-15)16-5-3-4-6-17(16)22(24)25/h3-13H,1-2H3/b9-7+
InChIKeyPJVHLADEPMFVQC-VQHVLOKHSA-N
MW367.43 g/mol
LogP5.00
Rot. Bonds6

About (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 52794297) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID52794297
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])s2)cn1
InChIInChI=1S/C19H17N3O3S/c1-13(2)21-12-14(11-20-21)18(23)9-7-15-8-10-19(26-15)16-5-3-4-6-17(16)22(24)25/h3-13H,1-2H3/b9-7+
InChIKeyPJVHLADEPMFVQC-VQHVLOKHSA-N
XLogP5.00
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 52794297) is (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])s2)cn1.
What is the InChIKey of (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PJVHLADEPMFVQC-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-13(2)21-12-14(11-20-21)18(23)9-7-15-8-10-19(26-15)16-5-3-4-6-17(16)22(24)25/h3-13H,1-2H3/b9-7+.
What are the key properties of (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 367.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 52794297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).