1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C13H18FN3O4S — CID 155716339

IUPAC1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC1Cc2c(c(C(=O)O)nn2SF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FN3O4S/c1-7-5-9-8(10(11(18)19)15-17(9)22-14)6-16(7)12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyXOQNNFBODPTOBC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.64
Rot. Bonds2

About 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 155716339) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID155716339
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC1Cc2c(c(C(=O)O)nn2SF)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FN3O4S/c1-7-5-9-8(10(11(18)19)15-17(9)22-14)6-16(7)12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyXOQNNFBODPTOBC-UHFFFAOYSA-N
XLogP2.64
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 155716316
ditert-butyl (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
CID 155727957
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 165143086
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852873
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl (6S)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 154631016
ditert-butyl (6R)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethoxycarbonylpent-4-enoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1,5-dicarboxylate
CID 155727966

Frequently Asked Questions

What is the IUPAC name of 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 155716339) is 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is CC1Cc2c(c(C(=O)O)nn2SF)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is XOQNNFBODPTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c1-7-5-9-8(10(11(18)19)15-17(9)22-14)6-16(7)12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorosulfanyl-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 155716339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).