4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid

C19H21ClN4O3 — CID 175944894

IUPAC4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid
SMILESCCOc1nc(Cl)cc2c1c(NCc1ccccc1)nn2CCCC(=O)O
InChIInChI=1S/C19H21ClN4O3/c1-2-27-19-17-14(11-15(20)22-19)24(10-6-9-16(25)26)23-18(17)21-12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyBJXDOOMUBTYNGC-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.96
Rot. Bonds9

About 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid

4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid (PubChem CID 175944894) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid
PubChem CID175944894
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid
SMILESCCOc1nc(Cl)cc2c1c(NCc1ccccc1)nn2CCCC(=O)O
InChIInChI=1S/C19H21ClN4O3/c1-2-27-19-17-14(11-15(20)22-19)24(10-6-9-16(25)26)23-18(17)21-12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,21,23)(H,25,26)
InChIKeyBJXDOOMUBTYNGC-UHFFFAOYSA-N
XLogP3.96
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid (CID 175944894) is 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid is CCOc1nc(Cl)cc2c1c(NCc1ccccc1)nn2CCCC(=O)O.
What is the InChIKey of 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid?
The InChIKey is BJXDOOMUBTYNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-27-19-17-14(11-15(20)22-19)24(10-6-9-16(25)26)23-18(17)21-12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid?
4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid has a molecular weight of 388.86 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzylamino)-6-chloro-4-ethoxypyrazolo[4,3-c]pyridin-1-yl]butanoic acid is sourced from PubChem (CID 175944894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).