ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C22H27N5O3S — CID 26223536

IUPACethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1cc(-c3ccsc3)n[nH]1)CC2
InChIInChI=1S/C22H27N5O3S/c1-4-30-22(29)20-16-12-26(8-6-19(16)27(25-20)9-5-14(2)3)21(28)18-11-17(23-24-18)15-7-10-31-13-15/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3,(H,23,24)
InChIKeyPSCUODKNYPYVIS-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.76
Rot. Bonds7

About ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26223536) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26223536
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Nameethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1cc(-c3ccsc3)n[nH]1)CC2
InChIInChI=1S/C22H27N5O3S/c1-4-30-22(29)20-16-12-26(8-6-19(16)27(25-20)9-5-14(2)3)21(28)18-11-17(23-24-18)15-7-10-31-13-15/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3,(H,23,24)
InChIKeyPSCUODKNYPYVIS-UHFFFAOYSA-N
XLogP3.76
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26223536) is ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1cc(-c3ccsc3)n[nH]1)CC2.
What is the InChIKey of ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is PSCUODKNYPYVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-30-22(29)20-16-12-26(8-6-19(16)27(25-20)9-5-14(2)3)21(28)18-11-17(23-24-18)15-7-10-31-13-15/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbutyl)-5-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26223536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).