[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C16H21F3N6O3S — CID 19279488

IUPAC[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)c(C)n1
InChIInChI=1S/C16H21F3N6O3S/c1-4-24-10-13(11(2)20-24)29(27,28)25-7-5-23(6-8-25)15(26)12-9-14(16(17,18)19)22(3)21-12/h9-10H,4-8H2,1-3H3
InChIKeyYMMNSDNAEHNXOQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP1.11
Rot. Bonds4

About [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 19279488) has the molecular formula C16H21F3N6O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID19279488
Molecular FormulaC16H21F3N6O3S
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Name[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)c(C)n1
InChIInChI=1S/C16H21F3N6O3S/c1-4-24-10-13(11(2)20-24)29(27,28)25-7-5-23(6-8-25)15(26)12-9-14(16(17,18)19)22(3)21-12/h9-10H,4-8H2,1-3H3
InChIKeyYMMNSDNAEHNXOQ-UHFFFAOYSA-N
XLogP1.11
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 19279488) is [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is CCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)c(C)n1.
What is the InChIKey of [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is YMMNSDNAEHNXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O3S/c1-4-24-10-13(11(2)20-24)29(27,28)25-7-5-23(6-8-25)15(26)12-9-14(16(17,18)19)22(3)21-12/h9-10H,4-8H2,1-3H3.
What are the key properties of [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 434.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 19279488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).