ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate

C18H22ClN3O2 — CID 110459120

IUPACethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(Cc2ccc(Cl)cc2)c2c1CCNC2
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)8-10-22-17-7-9-20-12-15(17)16(21-22)11-13-3-5-14(19)6-4-13/h3-6,20H,2,7-12H2,1H3
InChIKeyVMEPIFUARRUTSU-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.73
Rot. Bonds6

About ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate

ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate (PubChem CID 110459120) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate
PubChem CID110459120
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nameethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(Cc2ccc(Cl)cc2)c2c1CCNC2
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)8-10-22-17-7-9-20-12-15(17)16(21-22)11-13-3-5-14(19)6-4-13/h3-6,20H,2,7-12H2,1H3
InChIKeyVMEPIFUARRUTSU-UHFFFAOYSA-N
XLogP2.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate (CID 110459120) is ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate is CCOC(=O)CCn1nc(Cc2ccc(Cl)cc2)c2c1CCNC2.
What is the InChIKey of ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate?
The InChIKey is VMEPIFUARRUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-24-18(23)8-10-22-17-7-9-20-12-15(17)16(21-22)11-13-3-5-14(19)6-4-13/h3-6,20H,2,7-12H2,1H3.
What are the key properties of ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate?
ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate has a molecular weight of 347.85 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate is sourced from PubChem (CID 110459120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).