tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C19H24FN3O4 — CID 163508481

IUPACtert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(O)c1ccc(-c2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c(F)c1
InChIInChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)23-8-7-13-15(10-23)21-22-16(13)12-6-5-11(9-14(12)20)17(24)26-4/h5-6,9,17,24H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyDAPYEXSQTDZBTQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 163508481) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID163508481
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Nametert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(O)c1ccc(-c2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c(F)c1
InChIInChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)23-8-7-13-15(10-23)21-22-16(13)12-6-5-11(9-14(12)20)17(24)26-4/h5-6,9,17,24H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyDAPYEXSQTDZBTQ-UHFFFAOYSA-N
XLogP3.15
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 163508481) is tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is COC(O)c1ccc(-c2n[nH]c3c2CCN(C(=O)OC(C)(C)C)C3)c(F)c1.
What is the InChIKey of tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is DAPYEXSQTDZBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)23-8-7-13-15(10-23)21-22-16(13)12-6-5-11(9-14(12)20)17(24)26-4/h5-6,9,17,24H,7-8,10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-4-[hydroxy(methoxy)methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 163508481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).