1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one

C25H27F6N3O3S2 — CID 130476006

IUPAC1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one
SMILESO=C1C=C(c2ccc(C3CC3)s2)CC(c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)N1S(=O)(=O)C1CC1
InChIInChI=1S/C25H27F6N3O3S2/c26-24(27,28)10-2-1-3-11-33-15-18(14-32-33)23(25(29,30)31)13-17(21-9-8-20(38-21)16-4-5-16)12-22(35)34(23)39(36,37)19-6-7-19/h8-9,12,14-16,19H,1-7,10-11,13H2
InChIKeyQGHPARRNAKIYEO-UHFFFAOYSA-N
MW595.63 g/mol
LogP6.51
Rot. Bonds10

About 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one

1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one (PubChem CID 130476006) has the molecular formula C25H27F6N3O3S2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one
PubChem CID130476006
Molecular FormulaC25H27F6N3O3S2
Molecular Weight595.63 g/mol
Exact Mass595.14
IUPAC Name1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one
SMILESO=C1C=C(c2ccc(C3CC3)s2)CC(c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)N1S(=O)(=O)C1CC1
InChIInChI=1S/C25H27F6N3O3S2/c26-24(27,28)10-2-1-3-11-33-15-18(14-32-33)23(25(29,30)31)13-17(21-9-8-20(38-21)16-4-5-16)12-22(35)34(23)39(36,37)19-6-7-19/h8-9,12,14-16,19H,1-7,10-11,13H2
InChIKeyQGHPARRNAKIYEO-UHFFFAOYSA-N
XLogP6.51
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one?
The IUPAC name of 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one (CID 130476006) is 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one?
The canonical SMILES for 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one is O=C1C=C(c2ccc(C3CC3)s2)CC(c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)N1S(=O)(=O)C1CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one?
The InChIKey is QGHPARRNAKIYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O3S2/c26-24(27,28)10-2-1-3-11-33-15-18(14-32-33)23(25(29,30)31)13-17(21-9-8-20(38-21)16-4-5-16)12-22(35)34(23)39(36,37)19-6-7-19/h8-9,12,14-16,19H,1-7,10-11,13H2.
What are the key properties of 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one?
1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one has a molecular weight of 595.63 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-3H-pyridin-6-one is sourced from PubChem (CID 130476006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).