1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H16F3N3O3S — CID 11177704

IUPAC1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cccc(-n2ncc(C(=O)Nc3cccc(S(C)(=O)=O)c3)c2C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3S/c1-12-5-3-7-14(9-12)25-17(19(20,21)22)16(11-23-25)18(26)24-13-6-4-8-15(10-13)29(2,27)28/h3-11H,1-2H3,(H,24,26)
InChIKeyDRDPOYZYBHRVRE-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.86
Rot. Bonds4

About 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 11177704) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID11177704
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cccc(-n2ncc(C(=O)Nc3cccc(S(C)(=O)=O)c3)c2C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O3S/c1-12-5-3-7-14(9-12)25-17(19(20,21)22)16(11-23-25)18(26)24-13-6-4-8-15(10-13)29(2,27)28/h3-11H,1-2H3,(H,24,26)
InChIKeyDRDPOYZYBHRVRE-UHFFFAOYSA-N
XLogP3.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 11177704) is 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cccc(-n2ncc(C(=O)Nc3cccc(S(C)(=O)=O)c3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DRDPOYZYBHRVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-12-5-3-7-14(9-12)25-17(19(20,21)22)16(11-23-25)18(26)24-13-6-4-8-15(10-13)29(2,27)28/h3-11H,1-2H3,(H,24,26).
What are the key properties of 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11177704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).