ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C26H27N5O2 — CID 26225467

IUPACethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C26H27N5O2/c1-2-33-26(32)25-22-18-30(17-21-15-27-28-24(21)20-11-7-4-8-12-20)14-13-23(22)31(29-25)16-19-9-5-3-6-10-19/h3-12,15H,2,13-14,16-18H2,1H3,(H,27,28)
InChIKeyVNHKCSXJFCLPAR-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.06
Rot. Bonds7

About ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26225467) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26225467
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Nameethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C26H27N5O2/c1-2-33-26(32)25-22-18-30(17-21-15-27-28-24(21)20-11-7-4-8-12-20)14-13-23(22)31(29-25)16-19-9-5-3-6-10-19/h3-12,15H,2,13-14,16-18H2,1H3,(H,27,28)
InChIKeyVNHKCSXJFCLPAR-UHFFFAOYSA-N
XLogP4.06
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26225467) is ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cn[nH]c1-c1ccccc1)CC2.
What is the InChIKey of ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is VNHKCSXJFCLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-33-26(32)25-22-18-30(17-21-15-27-28-24(21)20-11-7-4-8-12-20)14-13-23(22)31(29-25)16-19-9-5-3-6-10-19/h3-12,15H,2,13-14,16-18H2,1H3,(H,27,28).
What are the key properties of ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26225467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).