(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

C18H17F3N4O3S2 — CID 29097932

IUPAC(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1
InChIInChI=1S/C18H17F3N4O3S2/c1-30(27,28)24-9-7-23(8-10-24)16(26)14-11-13-15(18(19,20)21)22-25(17(13)29-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyLDBIDEZMGPKHKO-UHFFFAOYSA-N
MW458.49 g/mol
LogP2.82
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 29097932) has the molecular formula C18H17F3N4O3S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID29097932
Molecular FormulaC18H17F3N4O3S2
Molecular Weight458.49 g/mol
Exact Mass458.07
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1
InChIInChI=1S/C18H17F3N4O3S2/c1-30(27,28)24-9-7-23(8-10-24)16(26)14-11-13-15(18(19,20)21)22-25(17(13)29-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyLDBIDEZMGPKHKO-UHFFFAOYSA-N
XLogP2.82
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 29097932) is (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is CS(=O)(=O)N1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is LDBIDEZMGPKHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S2/c1-30(27,28)24-9-7-23(8-10-24)16(26)14-11-13-15(18(19,20)21)22-25(17(13)29-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 458.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 29097932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).