1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine

C17H25F3N4O3S — CID 170143355

IUPAC1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1cc(C(F)(F)F)nn1CC1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H25F3N4O3S/c18-17(19,20)15-11-16(24(21-15)12-13-1-2-13)28(25,26)23-7-5-22(6-8-23)14-3-9-27-10-4-14/h11,13-14H,1-10,12H2
InChIKeyBMYLQTZCDMGCEO-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.80
Rot. Bonds5

About 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine

1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine (PubChem CID 170143355) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
PubChem CID170143355
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1cc(C(F)(F)F)nn1CC1CC1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H25F3N4O3S/c18-17(19,20)15-11-16(24(21-15)12-13-1-2-13)28(25,26)23-7-5-22(6-8-23)14-3-9-27-10-4-14/h11,13-14H,1-10,12H2
InChIKeyBMYLQTZCDMGCEO-UHFFFAOYSA-N
XLogP1.80
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine (CID 170143355) is 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine is O=S(=O)(c1cc(C(F)(F)F)nn1CC1CC1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
The InChIKey is BMYLQTZCDMGCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3S/c18-17(19,20)15-11-16(24(21-15)12-13-1-2-13)28(25,26)23-7-5-22(6-8-23)14-3-9-27-10-4-14/h11,13-14H,1-10,12H2.
What are the key properties of 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine?
1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine has a molecular weight of 422.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).