1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one

C41H38F6N8O9S2 — CID 91525617

IUPAC1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one
SMILESCC(=O)C(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1.CC(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1
InChIInChI=1S/C21H19F3N4O5S.C20H19F3N4O4S/c1-12(29)20(2,27-31)19(30)14-5-3-13(4-6-14)17-11-18(21(22,23)24)26-28(17)15-7-9-16(10-8-15)34(25,32)33;1-19(2,26-29)18(28)13-5-3-12(4-6-13)16-11-17(20(21,22)23)25-27(16)14-7-9-15(10-8-14)32(24,30)31/h3-11,32-33H,25H2,1-2H3;3-11,30-31H,24H2,1-2H3
InChIKeyDTUOUMDEFYAGDG-UHFFFAOYSA-N
MW964.92 g/mol
LogP10.11
Rot. Bonds13

About 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one

1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one (PubChem CID 91525617) has the molecular formula C41H38F6N8O9S2 and a molecular weight of 964.92 g/mol. Its IUPAC name is 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one
PubChem CID91525617
Molecular FormulaC41H38F6N8O9S2
Molecular Weight964.92 g/mol
Exact Mass964.21
IUPAC Name1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one
SMILESCC(=O)C(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1.CC(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1
InChIInChI=1S/C21H19F3N4O5S.C20H19F3N4O4S/c1-12(29)20(2,27-31)19(30)14-5-3-13(4-6-14)17-11-18(21(22,23)24)26-28(17)15-7-9-16(10-8-15)34(25,32)33;1-19(2,26-29)18(28)13-5-3-12(4-6-13)16-11-17(20(21,22)23)25-27(16)14-7-9-15(10-8-14)32(24,30)31/h3-11,32-33H,25H2,1-2H3;3-11,30-31H,24H2,1-2H3
InChIKeyDTUOUMDEFYAGDG-UHFFFAOYSA-N
XLogP10.11
TPSA278.67 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.92
LogP ≤ 510.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one?
The IUPAC name of 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one (CID 91525617) is 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one.
What is the SMILES notation for 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one?
The canonical SMILES for 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one is CC(=O)C(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1.CC(C)(N=O)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(O)O)cc2)cc1.
What is the InChIKey of 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one?
The InChIKey is DTUOUMDEFYAGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S.C20H19F3N4O4S/c1-12(29)20(2,27-31)19(30)14-5-3-13(4-6-14)17-11-18(21(22,23)24)26-28(17)15-7-9-16(10-8-15)34(25,32)33;1-19(2,26-29)18(28)13-5-3-12(4-6-13)16-11-17(20(21,22)23)25-27(16)14-7-9-15(10-8-14)32(24,30)31/h3-11,32-33H,25H2,1-2H3;3-11,30-31H,24H2,1-2H3.
What are the key properties of 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one?
1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one has a molecular weight of 964.92 g/mol, XLogP of 10.11, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosobutane-1,3-dione;1-[4-[1-[4-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2-methyl-2-nitrosopropan-1-one is sourced from PubChem (CID 91525617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).