5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

C14H12F3N3O3S — CID 18768803

IUPAC5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESC=CCc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-2-3-12-11(8-18-20-12)13(21)19-9-4-6-10(7-5-9)24(22,23)14(15,16)17/h2,4-8H,1,3H2,(H,18,20)(H,19,21)
InChIKeyPARJEIKYLLHEHN-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.68
Rot. Bonds5

About 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 18768803) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID18768803
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESC=CCc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-2-3-12-11(8-18-20-12)13(21)19-9-4-6-10(7-5-9)24(22,23)14(15,16)17/h2,4-8H,1,3H2,(H,18,20)(H,19,21)
InChIKeyPARJEIKYLLHEHN-UHFFFAOYSA-N
XLogP2.68
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (CID 18768803) is 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is C=CCc1[nH]ncc1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PARJEIKYLLHEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-2-3-12-11(8-18-20-12)13(21)19-9-4-6-10(7-5-9)24(22,23)14(15,16)17/h2,4-8H,1,3H2,(H,18,20)(H,19,21).
What are the key properties of 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 359.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 18768803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).