ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C18H21N3O4 — CID 110458985

IUPACethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(CC(=O)OC)cc2)c2c1CNCC2
InChIInChI=1S/C18H21N3O4/c1-3-25-18(23)17-14-11-19-9-8-15(14)21(20-17)13-6-4-12(5-7-13)10-16(22)24-2/h4-7,19H,3,8-11H2,1-2H3
InChIKeyLYIKIQNGBSKDGP-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.41
Rot. Bonds5

About ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 110458985) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID110458985
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nameethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(CC(=O)OC)cc2)c2c1CNCC2
InChIInChI=1S/C18H21N3O4/c1-3-25-18(23)17-14-11-19-9-8-15(14)21(20-17)13-6-4-12(5-7-13)10-16(22)24-2/h4-7,19H,3,8-11H2,1-2H3
InChIKeyLYIKIQNGBSKDGP-UHFFFAOYSA-N
XLogP1.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 110458985) is ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(CC(=O)OC)cc2)c2c1CNCC2.
What is the InChIKey of ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is LYIKIQNGBSKDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-25-18(23)17-14-11-19-9-8-15(14)21(20-17)13-6-4-12(5-7-13)10-16(22)24-2/h4-7,19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 110458985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).