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

C17H18F3N3O3S — CID 26136937

IUPACethyl 5-(thiophene-3-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)c1ccsc1)CC2
InChIInChI=1S/C17H18F3N3O3S/c1-2-26-16(25)14-12-9-22(15(24)11-4-8-27-10-11)6-3-13(12)23(21-14)7-5-17(18,19)20/h4,8,10H,2-3,5-7,9H2,1H3
InChIKeyKQYPCUNXZVJBSS-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.27
Rot. Bonds5

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

ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26136937) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26136937
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Nameethyl 5-(thiophene-3-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)c1ccsc1)CC2
InChIInChI=1S/C17H18F3N3O3S/c1-2-26-16(25)14-12-9-22(15(24)11-4-8-27-10-11)6-3-13(12)23(21-14)7-5-17(18,19)20/h4,8,10H,2-3,5-7,9H2,1H3
InChIKeyKQYPCUNXZVJBSS-UHFFFAOYSA-N
XLogP3.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26142273
ethyl 5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26234133
ethyl 5-(naphthalene-1-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26133300
ethyl 5-(1H-indole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26141481
ethyl 1-(pyridin-2-ylmethyl)-5-(2-thiophen-3-ylacetyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26146169
ethyl 1-ethyl-5-(1-ethylpyrazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26135305
[1-(cyclopropylmethyl)-3-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 71837250
ethyl 1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26233523
ethyl 1-(2-hydroxyethyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585817
ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26230545
ethyl 5-(1H-indole-6-carbonyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26144416
ethyl 5-(2-methoxyacetyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26136993

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26136937) is ethyl 5-(thiophene-3-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-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(thiophene-3-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)c1ccsc1)CC2.
What is the InChIKey of ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is KQYPCUNXZVJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-2-26-16(25)14-12-9-22(15(24)11-4-8-27-10-11)6-3-13(12)23(21-14)7-5-17(18,19)20/h4,8,10H,2-3,5-7,9H2,1H3.
What are the key properties of ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26136937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).