N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H15F3N4O3S — CID 71797542

IUPACN-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccncc1
InChIInChI=1S/C17H15F3N4O3S/c1-24-16(12-6-8-21-9-7-12)10-13(23-24)11-22-28(25,26)15-4-2-14(3-5-15)27-17(18,19)20/h2-10,22H,11H2,1H3
InChIKeyQFFNEMJQYZZMHR-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.86
Rot. Bonds6

About N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71797542) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71797542
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC NameN-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccncc1
InChIInChI=1S/C17H15F3N4O3S/c1-24-16(12-6-8-21-9-7-12)10-13(23-24)11-22-28(25,26)15-4-2-14(3-5-15)27-17(18,19)20/h2-10,22H,11H2,1H3
InChIKeyQFFNEMJQYZZMHR-UHFFFAOYSA-N
XLogP2.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71797542) is N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is Cn1nc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1-c1ccncc1.
What is the InChIKey of N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QFFNEMJQYZZMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-24-16(12-6-8-21-9-7-12)10-13(23-24)11-22-28(25,26)15-4-2-14(3-5-15)27-17(18,19)20/h2-10,22H,11H2,1H3.
What are the key properties of N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 412.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71797542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).