(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C13H19F2N3O4 — CID 155341506

IUPAC(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)O
InChIInChI=1S/C13H19F2N3O4/c1-7-5-9-8(6-18(7)12(21)22)11(17-16-9)13(14,15)10(20)3-2-4-19/h7,10,19-20H,2-6H2,1H3,(H,16,17)(H,21,22)/t7-,10?/m1/s1
InChIKeyJXRXXVMPNRAJQF-PVSHWOEXSA-N
MW319.31 g/mol
LogP1.06
Rot. Bonds5

About (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155341506) has the molecular formula C13H19F2N3O4 and a molecular weight of 319.31 g/mol. Its IUPAC name is (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155341506
Molecular FormulaC13H19F2N3O4
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)O
InChIInChI=1S/C13H19F2N3O4/c1-7-5-9-8(6-18(7)12(21)22)11(17-16-9)13(14,15)10(20)3-2-4-19/h7,10,19-20H,2-6H2,1H3,(H,16,17)(H,21,22)/t7-,10?/m1/s1
InChIKeyJXRXXVMPNRAJQF-PVSHWOEXSA-N
XLogP1.06
TPSA109.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,1-Difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341253
3-[1,1-Difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341388
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341533
(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341547
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl (6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155343773
2-[(6R)-5-tert-butoxycarbonyl-6-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,2-difluoro-acetic acid
CID 155343832
(6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343876
(6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343946
(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
tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155359436
2,2-Difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
CID 155359517

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155341506) is (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-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-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)O.
What is the InChIKey of (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is JXRXXVMPNRAJQF-PVSHWOEXSA-N. The full InChI is InChI=1S/C13H19F2N3O4/c1-7-5-9-8(6-18(7)12(21)22)11(17-16-9)13(14,15)10(20)3-2-4-19/h7,10,19-20H,2-6H2,1H3,(H,16,17)(H,21,22)/t7-,10?/m1/s1.
What are the key properties of (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155341506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).