1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C14H14F3N3O3S2 — CID 10135176

IUPAC1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)Sc1c(C=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H14F3N3O3S2/c1-8(2)24-13-10(7-21)12(14(15,16)17)19-20(13)11-5-4-9(6-18-11)25(3,22)23/h4-8H,1-3H3
InChIKeyBSIACYDLUQYYKZ-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.00
Rot. Bonds5

About 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 10135176) has the molecular formula C14H14F3N3O3S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID10135176
Molecular FormulaC14H14F3N3O3S2
Molecular Weight393.41 g/mol
Exact Mass393.04
IUPAC Name1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)Sc1c(C=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C14H14F3N3O3S2/c1-8(2)24-13-10(7-21)12(14(15,16)17)19-20(13)11-5-4-9(6-18-11)25(3,22)23/h4-8H,1-3H3
InChIKeyBSIACYDLUQYYKZ-UHFFFAOYSA-N
XLogP3.00
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499672
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
N-butan-2-yl-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499789
1-(5-bromo-2-pyridinyl)-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 65348183
2-[5-(furan-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991483
4-[4-[4-fluoro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-1,3-thiazole
CID 18768822
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 10135176) is 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CC(C)Sc1c(C=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is BSIACYDLUQYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S2/c1-8(2)24-13-10(7-21)12(14(15,16)17)19-20(13)11-5-4-9(6-18-11)25(3,22)23/h4-8H,1-3H3.
What are the key properties of 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 393.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 10135176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).