1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol

C18H25F3N4O2S — CID 146840188

IUPAC1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
SMILESCCCc1nn(-c2cccnc2)cc1N(C)C(O)CCS(=O)CCC(F)(F)F
InChIInChI=1S/C18H25F3N4O2S/c1-3-5-15-16(13-25(23-15)14-6-4-9-22-12-14)24(2)17(26)7-10-28(27)11-8-18(19,20)21/h4,6,9,12-13,17,26H,3,5,7-8,10-11H2,1-2H3
InChIKeySFZGLVCFPWZJGI-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.07
Rot. Bonds10

About 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol

1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol (PubChem CID 146840188) has the molecular formula C18H25F3N4O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol.

Molecular Properties

Compound Name1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
PubChem CID146840188
Molecular FormulaC18H25F3N4O2S
Molecular Weight418.49 g/mol
Exact Mass418.17
IUPAC Name1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol
SMILESCCCc1nn(-c2cccnc2)cc1N(C)C(O)CCS(=O)CCC(F)(F)F
InChIInChI=1S/C18H25F3N4O2S/c1-3-5-15-16(13-25(23-15)14-6-4-9-22-12-14)24(2)17(26)7-10-28(27)11-8-18(19,20)21/h4,6,9,12-13,17,26H,3,5,7-8,10-11H2,1-2H3
InChIKeySFZGLVCFPWZJGI-UHFFFAOYSA-N
XLogP3.07
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-N-pyridin-3-yl-3-(trifluoromethyl)pyrazole-4-carboximidothioate
CID 68403377
N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-3-methylsulfanyl-N-prop-2-enylpropanamide
CID 69261886
N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide
CID 69262153
3,3,3-trifluoro-N-methyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-2-(methylsulfanylmethyl)propanamide
CID 69263691
N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methyl-3-(methylsulfonimidoyl)propanamide
CID 87757361
3-(N-cyano-S-methylsulfonimidoyl)-N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylpropanamide
CID 88579407
N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 89523993
N-(5-fluoro-3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylpropanamide
CID 89533545
N-ethyl-4,4,4-trifluoro-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylbutanamide
CID 89533567
N-ethyl-3,3,3-trifluoro-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-2-(methylsulfanylmethyl)propanamide
CID 89533573
1-(5-fluoro-3-pyridinyl)-3-methyl-N-(2-methyl-3-methylsulfanyl-1-phosphanylidenepropyl)-N-propylpyrazol-4-amine
CID 89533623
N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-3-((3,3,3-trifluoropropyl)sulfinyl)propanamide
CID 89871761

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The IUPAC name of 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol (CID 146840188) is 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol.
What is the SMILES notation for 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The canonical SMILES for 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol is CCCc1nn(-c2cccnc2)cc1N(C)C(O)CCS(=O)CCC(F)(F)F.
What is the InChIKey of 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
The InChIKey is SFZGLVCFPWZJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2S/c1-3-5-15-16(13-25(23-15)14-6-4-9-22-12-14)24(2)17(26)7-10-28(27)11-8-18(19,20)21/h4,6,9,12-13,17,26H,3,5,7-8,10-11H2,1-2H3.
What are the key properties of 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol?
1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol has a molecular weight of 418.49 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-(3,3,3-trifluoropropylsulfinyl)propan-1-ol is sourced from PubChem (CID 146840188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).