ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C25H24F2N4O5 — CID 155051105

IUPACethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CN(C)CC2
InChIInChI=1S/C25H24F2N4O5/c1-4-34-24(33)22-18-14-29(2)11-10-19(18)31(28-22)17-7-5-6-15(12-17)23(32)30(3)16-8-9-20-21(13-16)36-25(26,27)35-20/h5-9,12-13H,4,10-11,14H2,1-3H3
InChIKeyPOKPTTNWOIDDJJ-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.63
Rot. Bonds5

About ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 155051105) has the molecular formula C25H24F2N4O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID155051105
Molecular FormulaC25H24F2N4O5
Molecular Weight498.49 g/mol
Exact Mass498.17
IUPAC Nameethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CN(C)CC2
InChIInChI=1S/C25H24F2N4O5/c1-4-34-24(33)22-18-14-29(2)11-10-19(18)31(28-22)17-7-5-6-15(12-17)23(32)30(3)16-8-9-20-21(13-16)36-25(26,27)35-20/h5-9,12-13H,4,10-11,14H2,1-3H3
InChIKeyPOKPTTNWOIDDJJ-UHFFFAOYSA-N
XLogP3.63
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 155051105) is ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OC(F)(F)O4)c2)c2c1CN(C)CC2.
What is the InChIKey of ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is POKPTTNWOIDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O5/c1-4-34-24(33)22-18-14-29(2)11-10-19(18)31(28-22)17-7-5-6-15(12-17)23(32)30(3)16-8-9-20-21(13-16)36-25(26,27)35-20/h5-9,12-13H,4,10-11,14H2,1-3H3.
What are the key properties of ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 155051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).