3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

C18H13ClF3N3O3S — CID 18768777

IUPAC3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N3O3S/c1-10-15(16(25-24-10)13-4-2-3-5-14(13)19)17(26)23-11-6-8-12(9-7-11)29(27,28)18(20,21)22/h2-9H,1H3,(H,23,26)(H,24,25)
InChIKeyJAICZHZPEAVVJU-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.58
Rot. Bonds4

About 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 18768777) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID18768777
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3N3O3S/c1-10-15(16(25-24-10)13-4-2-3-5-14(13)19)17(26)23-11-6-8-12(9-7-11)29(27,28)18(20,21)22/h2-9H,1H3,(H,23,26)(H,24,25)
InChIKeyJAICZHZPEAVVJU-UHFFFAOYSA-N
XLogP4.58
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (CID 18768777) is 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is Cc1[nH]nc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is JAICZHZPEAVVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c1-10-15(16(25-24-10)13-4-2-3-5-14(13)19)17(26)23-11-6-8-12(9-7-11)29(27,28)18(20,21)22/h2-9H,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 443.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 18768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).