(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C15H21F2N3O5S — CID 155344139

IUPAC(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)[C@H](C)C2)COS(C)(=O)=O
InChIInChI=1S/C15H21F2N3O5S/c1-9(8-25-26(3,23)24)4-5-15(16,17)13-11-7-20(14(21)22)10(2)6-12(11)18-19-13/h10H,1,4-8H2,2-3H3,(H,18,19)(H,21,22)/t10-/m1/s1
InChIKeyMDCFPLLNECIGKM-SNVBAGLBSA-N
MW393.41 g/mol
LogP2.24
Rot. Bonds7

About (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155344139) has the molecular formula C15H21F2N3O5S and a molecular weight of 393.41 g/mol. Its IUPAC name is (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155344139
Molecular FormulaC15H21F2N3O5S
Molecular Weight393.41 g/mol
Exact Mass393.12
IUPAC Name(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)[C@H](C)C2)COS(C)(=O)=O
InChIInChI=1S/C15H21F2N3O5S/c1-9(8-25-26(3,23)24)4-5-15(16,17)13-11-7-20(14(21)22)10(2)6-12(11)18-19-13/h10H,1,4-8H2,2-3H3,(H,18,19)(H,21,22)/t10-/m1/s1
InChIKeyMDCFPLLNECIGKM-SNVBAGLBSA-N
XLogP2.24
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155344139) is (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)[C@H](C)C2)COS(C)(=O)=O.
What is the InChIKey of (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is MDCFPLLNECIGKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21F2N3O5S/c1-9(8-25-26(3,23)24)4-5-15(16,17)13-11-7-20(14(21)22)10(2)6-12(11)18-19-13/h10H,1,4-8H2,2-3H3,(H,18,19)(H,21,22)/t10-/m1/s1.
What are the key properties of (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
(6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).