ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C21H21F3N4O3 — CID 26141481

IUPACethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C21H21F3N4O3/c1-2-31-20(30)18-15-12-27(9-6-17(15)28(26-18)10-7-21(22,23)24)19(29)14-3-4-16-13(11-14)5-8-25-16/h3-5,8,11,25H,2,6-7,9-10,12H2,1H3
InChIKeyBFQFGZQREMKZOU-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.69
Rot. Bonds5

About ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26141481) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26141481
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Nameethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C21H21F3N4O3/c1-2-31-20(30)18-15-12-27(9-6-17(15)28(26-18)10-7-21(22,23)24)19(29)14-3-4-16-13(11-14)5-8-25-16/h3-5,8,11,25H,2,6-7,9-10,12H2,1H3
InChIKeyBFQFGZQREMKZOU-UHFFFAOYSA-N
XLogP3.69
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26141481) is ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is BFQFGZQREMKZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-2-31-20(30)18-15-12-27(9-6-17(15)28(26-18)10-7-21(22,23)24)19(29)14-3-4-16-13(11-14)5-8-25-16/h3-5,8,11,25H,2,6-7,9-10,12H2,1H3.
What are the key properties of ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26141481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).