(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide

C16H17F3N4O2S — CID 177052007

IUPAC(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C1\COCc2nn(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C16H17F3N4O2S/c1-15(2,3)26(24)22-13-9-25-8-12-11(13)7-23(21-12)10-4-5-20-14(6-10)16(17,18)19/h4-7H,8-9H2,1-3H3/b22-13+/t26-/m1/s1
InChIKeyILGAXUBLUVMMNW-IHPIMTRISA-N
MW386.40 g/mol
LogP3.07
Rot. Bonds2

About (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide

(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide (PubChem CID 177052007) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide
PubChem CID177052007
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C1\COCc2nn(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C16H17F3N4O2S/c1-15(2,3)26(24)22-13-9-25-8-12-11(13)7-23(21-12)10-4-5-20-14(6-10)16(17,18)19/h4-7H,8-9H2,1-3H3/b22-13+/t26-/m1/s1
InChIKeyILGAXUBLUVMMNW-IHPIMTRISA-N
XLogP3.07
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 97519988
N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]cyclopropanesulfonamide
CID 118746292
1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 118747252
3-(methoxymethyl)-1-methyl-5-pyridin-3-ylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71837262
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]cyclopropanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 118746291
3-[1-Fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole
CID 90162057
3-[Difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole
CID 90162067
3-[Difluoro(pyridin-2-ylmethoxy)methyl]-2-methyl-4,5,6,7-tetrahydroindazole
CID 90167559
3-[Difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole
CID 90167666
N-methyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]ethanamine
CID 121429592
3-methyl-2-[3-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2H-1,3-oxazole
CID 122650566

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide?
The IUPAC name of (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide (CID 177052007) is (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide?
The canonical SMILES for (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C1\COCc2nn(-c3ccnc(C(F)(F)F)c3)cc21.
What is the InChIKey of (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide?
The InChIKey is ILGAXUBLUVMMNW-IHPIMTRISA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-15(2,3)26(24)22-13-9-25-8-12-11(13)7-23(21-12)10-4-5-20-14(6-10)16(17,18)19/h4-7H,8-9H2,1-3H3/b22-13+/t26-/m1/s1.
What are the key properties of (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide?
(NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide has a molecular weight of 386.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-2-methyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrano[3,4-c]pyrazol-4-ylidene]propane-2-sulfinamide is sourced from PubChem (CID 177052007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).