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

C13H17F2N3O3 — CID 155341253

IUPAC3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CO)CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)CC2
InChIInChI=1S/C13H17F2N3O3/c1-8(7-19)2-4-13(14,15)11-9-6-18(12(20)21)5-3-10(9)16-17-11/h19H,1-7H2,(H,16,17)(H,20,21)
InChIKeySIFZQAQWQGGKIA-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.87
Rot. Bonds5

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

3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155341253) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155341253
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CO)CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)CC2
InChIInChI=1S/C13H17F2N3O3/c1-8(7-19)2-4-13(14,15)11-9-6-18(12(20)21)5-3-10(9)16-17-11/h19H,1-7H2,(H,16,17)(H,20,21)
InChIKeySIFZQAQWQGGKIA-UHFFFAOYSA-N
XLogP1.87
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155341253) is 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C=C(CO)CCC(F)(F)c1n[nH]c2c1CN(C(=O)O)CC2.
What is the InChIKey of 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is SIFZQAQWQGGKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-8(7-19)2-4-13(14,15)11-9-6-18(12(20)21)5-3-10(9)16-17-11/h19H,1-7H2,(H,16,17)(H,20,21).
What are the key properties of 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155341253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).