1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C10H15N3OS — CID 134224702

IUPAC1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCSCc1n[nH]c2c1CN(C(C)=O)CC2
InChIInChI=1S/C10H15N3OS/c1-7(14)13-4-3-9-8(5-13)10(6-15-2)12-11-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyXNLWETJFVZHMBI-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.18
Rot. Bonds2

About 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 134224702) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID134224702
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCSCc1n[nH]c2c1CN(C(C)=O)CC2
InChIInChI=1S/C10H15N3OS/c1-7(14)13-4-3-9-8(5-13)10(6-15-2)12-11-9/h3-6H2,1-2H3,(H,11,12)
InChIKeyXNLWETJFVZHMBI-UHFFFAOYSA-N
XLogP1.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72121215
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 126443102
N-[(4S)-2-methyl-4-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pentan-2-yl]acetamide
CID 129610433
5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
3-(Trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 89231258
2-Methyl-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 117684397
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118489259
3,3,3-Trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118491656
1-(3-Ethyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)-3,3,3-trifluoropropan-1-one
CID 118493336
1-(3-Ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3,3,3-trifluoropropan-1-one
CID 123528245
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 131966425

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 134224702) is 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CSCc1n[nH]c2c1CN(C(C)=O)CC2.
What is the InChIKey of 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XNLWETJFVZHMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7(14)13-4-3-9-8(5-13)10(6-15-2)12-11-9/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 225.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 134224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).