1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine

C16H21F3N4O2S2 — CID 50839633

IUPAC1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine
SMILESCCCN1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)CC1
InChIInChI=1S/C16H21F3N4O2S2/c1-3-4-22-5-7-23(8-6-22)27(24,25)14-10-13(26-11(14)2)12-9-15(21-20-12)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,21)
InChIKeyFKRDWDNRNDXIIC-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.18
Rot. Bonds5

About 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine

1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine (PubChem CID 50839633) has the molecular formula C16H21F3N4O2S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine.

Molecular Properties

Compound Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine
PubChem CID50839633
Molecular FormulaC16H21F3N4O2S2
Molecular Weight422.50 g/mol
Exact Mass422.11
IUPAC Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine
SMILESCCCN1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)CC1
InChIInChI=1S/C16H21F3N4O2S2/c1-3-4-22-5-7-23(8-6-22)27(24,25)14-10-13(26-11(14)2)12-9-15(21-20-12)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,21)
InChIKeyFKRDWDNRNDXIIC-UHFFFAOYSA-N
XLogP3.18
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine?
The IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine (CID 50839633) is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine.
What is the SMILES notation for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine?
The canonical SMILES for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine is CCCN1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)sc2C)CC1.
What is the InChIKey of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine?
The InChIKey is FKRDWDNRNDXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2S2/c1-3-4-22-5-7-23(8-6-22)27(24,25)14-10-13(26-11(14)2)12-9-15(21-20-12)16(17,18)19/h9-10H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine?
1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine has a molecular weight of 422.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-propylpiperazine is sourced from PubChem (CID 50839633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).