5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide

C22H21F2N3O2S — CID 162559923

IUPAC5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide
SMILESC=CCn1nc(-c2ccc(C(=O)NCCOc3ccccc3)s2)cc1C(F)(F)C=C
InChIInChI=1S/C22H21F2N3O2S/c1-3-13-27-20(22(23,24)4-2)15-17(26-27)18-10-11-19(30-18)21(28)25-12-14-29-16-8-6-5-7-9-16/h3-11,15H,1-2,12-14H2,(H,25,28)
InChIKeyPGOBQQJZQAZFAQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.88
Rot. Bonds10

About 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide

5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide (PubChem CID 162559923) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide
PubChem CID162559923
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide
SMILESC=CCn1nc(-c2ccc(C(=O)NCCOc3ccccc3)s2)cc1C(F)(F)C=C
InChIInChI=1S/C22H21F2N3O2S/c1-3-13-27-20(22(23,24)4-2)15-17(26-27)18-10-11-19(30-18)21(28)25-12-14-29-16-8-6-5-7-9-16/h3-11,15H,1-2,12-14H2,(H,25,28)
InChIKeyPGOBQQJZQAZFAQ-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide (CID 162559923) is 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide is C=CCn1nc(-c2ccc(C(=O)NCCOc3ccccc3)s2)cc1C(F)(F)C=C.
What is the InChIKey of 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide?
The InChIKey is PGOBQQJZQAZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-3-13-27-20(22(23,24)4-2)15-17(26-27)18-10-11-19(30-18)21(28)25-12-14-29-16-8-6-5-7-9-16/h3-11,15H,1-2,12-14H2,(H,25,28).
What are the key properties of 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide?
5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazol-3-yl]-N-(2-phenoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 162559923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).