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

C18H22F3N5O3 — CID 26234712

IUPACethyl 5-(1-ethylpyrazole-4-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)c1cnn(CC)c1)CC2
InChIInChI=1S/C18H22F3N5O3/c1-3-25-10-12(9-22-25)16(27)24-7-5-14-13(11-24)15(17(28)29-4-2)23-26(14)8-6-18(19,20)21/h9-10H,3-8,11H2,1-2H3
InChIKeyCFUHYTGPECARGY-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.43
Rot. Bonds6

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

ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26234712) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26234712
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Nameethyl 5-(1-ethylpyrazole-4-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)c1cnn(CC)c1)CC2
InChIInChI=1S/C18H22F3N5O3/c1-3-25-10-12(9-22-25)16(27)24-7-5-14-13(11-24)15(17(28)29-4-2)23-26(14)8-6-18(19,20)21/h9-10H,3-8,11H2,1-2H3
InChIKeyCFUHYTGPECARGY-UHFFFAOYSA-N
XLogP2.43
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26234712) is ethyl 5-(1-ethylpyrazole-4-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-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(1-ethylpyrazole-4-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)c1cnn(CC)c1)CC2.
What is the InChIKey of ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is CFUHYTGPECARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-3-25-10-12(9-22-25)16(27)24-7-5-14-13(11-24)15(17(28)29-4-2)23-26(14)8-6-18(19,20)21/h9-10H,3-8,11H2,1-2H3.
What are the key properties of ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26234712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).