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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Related Compounds

5-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 117093443
4-ethyl-5-methyl-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 32933112
2-[5-amino-3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46961356
1,3-dimethyl-N-(2-phenoxyethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51304942
N-(2-phenoxyethyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846484
N-[(4-aminooxyphenyl)methyl]-5-[5-(1,1-difluoroethyl)-1-(fluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 71166132
5-(4,5-dihydro-1,3-thiazol-2-yl)-N-(12-phenoxydodecyl)thiophene-2-carboxamide
CID 146331694
N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
CID 63049091
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
N-(cyclopropylmethyl)-5-[5-[difluoro(phosphanyl)methyl]-1-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 143533823
2-N,5-N-bis[2-(2-methylphenoxy)ethyl]thiophene-2,5-dicarboxamide
CID 2227968
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690

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).