ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C22H25N5O3 — CID 26227076

IUPACethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1cc(C)[nH]n1)CC2
InChIInChI=1S/C22H25N5O3/c1-3-30-22(29)20-17-14-26(21(28)18-13-15(2)23-24-18)11-10-19(17)27(25-20)12-9-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,24)
InChIKeyJCTGKFRXFKTVMT-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.53
Rot. Bonds6

About ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26227076) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26227076
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1cc(C)[nH]n1)CC2
InChIInChI=1S/C22H25N5O3/c1-3-30-22(29)20-17-14-26(21(28)18-13-15(2)23-24-18)11-10-19(17)27(25-20)12-9-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,24)
InChIKeyJCTGKFRXFKTVMT-UHFFFAOYSA-N
XLogP2.53
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26227076) is ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1cc(C)[nH]n1)CC2.
What is the InChIKey of ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is JCTGKFRXFKTVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-30-22(29)20-17-14-26(21(28)18-13-15(2)23-24-18)11-10-19(17)27(25-20)12-9-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26227076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).