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

C23H28F3N5O3 — CID 74492952

IUPACethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)C1CC(C(F)(F)F)NN1)CC2
InChIInChI=1S/C23H28F3N5O3/c1-2-34-22(33)20-16-14-30(21(32)17-13-19(28-27-17)23(24,25)26)12-10-18(16)31(29-20)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,17,19,27-28H,2,6,9-14H2,1H3
InChIKeyXKXIFFRVHVAIKS-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.37
Rot. Bonds7

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

ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 74492952) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID74492952
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Nameethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)C1CC(C(F)(F)F)NN1)CC2
InChIInChI=1S/C23H28F3N5O3/c1-2-34-22(33)20-16-14-30(21(32)17-13-19(28-27-17)23(24,25)26)12-10-18(16)31(29-20)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,17,19,27-28H,2,6,9-14H2,1H3
InChIKeyXKXIFFRVHVAIKS-UHFFFAOYSA-N
XLogP2.37
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26227076
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969
Ethyl 6-(cyclopentylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260985
Ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279224
Ethyl 6-(cycloheptylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279228
Ethyl 6-(cycloheptylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279233
Ethyl 6-[(cyclopentylamino)carbonyl]-5-(3-fluorobenzyl)-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758808
Ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 50758893
Ethyl 6-(cyclohexylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 50758942
Ethyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 50758974
Ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
CID 46096652
Ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260979

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 74492952) is ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)C1CC(C(F)(F)F)NN1)CC2.
What is the InChIKey of ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is XKXIFFRVHVAIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-2-34-22(33)20-16-14-30(21(32)17-13-19(28-27-17)23(24,25)26)12-10-18(16)31(29-20)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,17,19,27-28H,2,6,9-14H2,1H3.
What are the key properties of ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)pyrazolidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 74492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).