5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C13H17F2N3O2 — CID 125437487

IUPAC5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1CCN(CC[C@H]1CC1(F)F)C2
InChIInChI=1S/C13H17F2N3O2/c1-17-10-3-5-18(4-2-8-6-13(8,14)15)7-9(10)11(16-17)12(19)20/h8H,2-7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyCBJLWHHBNUFQRK-QMMMGPOBSA-N
MW285.29 g/mol
LogP1.52
Rot. Bonds4

About 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 125437487) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID125437487
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1CCN(CC[C@H]1CC1(F)F)C2
InChIInChI=1S/C13H17F2N3O2/c1-17-10-3-5-18(4-2-8-6-13(8,14)15)7-9(10)11(16-17)12(19)20/h8H,2-7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyCBJLWHHBNUFQRK-QMMMGPOBSA-N
XLogP1.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 125437487) is 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is Cn1nc(C(=O)O)c2c1CCN(CC[C@H]1CC1(F)F)C2.
What is the InChIKey of 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is CBJLWHHBNUFQRK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-17-10-3-5-18(4-2-8-6-13(8,14)15)7-9(10)11(16-17)12(19)20/h8H,2-7H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2,2-difluorocyclopropyl]ethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 125437487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).