ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C18H22F3N5O3 — CID 26229889

IUPACethyl 5-(2,5-dimethylpyrazole-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)c1cc(C)nn1C)CC2
InChIInChI=1S/C18H22F3N5O3/c1-4-29-17(28)15-12-10-25(16(27)14-9-11(2)22-24(14)3)7-5-13(12)26(23-15)8-6-18(19,20)21/h9H,4-8,10H2,1-3H3
InChIKeyZXIKYRVPBANTBD-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.25
Rot. Bonds5

About ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26229889) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26229889
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Nameethyl 5-(2,5-dimethylpyrazole-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)c1cc(C)nn1C)CC2
InChIInChI=1S/C18H22F3N5O3/c1-4-29-17(28)15-12-10-25(16(27)14-9-11(2)22-24(14)3)7-5-13(12)26(23-15)8-6-18(19,20)21/h9H,4-8,10H2,1-3H3
InChIKeyZXIKYRVPBANTBD-UHFFFAOYSA-N
XLogP2.25
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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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 1-(3-methylbutyl)-5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26140905
N-[(1,3-Dimethyl-1H-pyrazol-5-YL)methyl]-1-(2-methoxyethyl)-1H,4H,6H,7H-pyrano[4,3-C]pyrazole-3-carboxamide
CID 132428047
N-Ethyl-1-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-YL)methyl]-1H,4H,6H,7H-pyrano[4,3-C]pyrazole-3-carboxamide
CID 132428342
5-O-tert-butyl 3-O-ethyl 2-[2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 145434879
Ethyl 4-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 176218356
Ethyl 4-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 176218637
Tert-butyl 4-[2-[5-(difluoromethyl)-3-ethoxycarbonylpyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 176270121
Ethyl 5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylate
CID 176270282
Butyl 4-[2-[5-(difluoromethyl)-3-ethoxycarbonylpyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 176270685
5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 177302582
5-O-tert-butyl 3-O-ethyl 7,7-difluoro-2-methyl-4,6-dihydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 177302608

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26229889) is ethyl 5-(2,5-dimethylpyrazole-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-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(2,5-dimethylpyrazole-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)c1cc(C)nn1C)CC2.
What is the InChIKey of ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is ZXIKYRVPBANTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-4-29-17(28)15-12-10-25(16(27)14-9-11(2)22-24(14)3)7-5-13(12)26(23-15)8-6-18(19,20)21/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-(2,5-dimethylpyrazole-3-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 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26229889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).