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

C20H26F3N5O3 — CID 26135171

IUPACethyl 5-[5-(2-methylpropyl)-1H-pyrazole-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(CC(C)C)[nH]n1)CC2
InChIInChI=1S/C20H26F3N5O3/c1-4-31-19(30)17-14-11-27(18(29)15-10-13(24-25-15)9-12(2)3)7-5-16(14)28(26-17)8-6-20(21,22)23/h10,12H,4-9,11H2,1-3H3,(H,24,25)
InChIKeyGKSUZBMISBNDMG-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.13
Rot. Bonds7

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

ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26135171) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26135171
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Nameethyl 5-[5-(2-methylpropyl)-1H-pyrazole-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(CC(C)C)[nH]n1)CC2
InChIInChI=1S/C20H26F3N5O3/c1-4-31-19(30)17-14-11-27(18(29)15-10-13(24-25-15)9-12(2)3)7-5-16(14)28(26-17)8-6-20(21,22)23/h10,12H,4-9,11H2,1-3H3,(H,24,25)
InChIKeyGKSUZBMISBNDMG-UHFFFAOYSA-N
XLogP3.13
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26135171) is ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-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-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-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(CC(C)C)[nH]n1)CC2.
What is the InChIKey of ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is GKSUZBMISBNDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-4-31-19(30)17-14-11-27(18(29)15-10-13(24-25-15)9-12(2)3)7-5-16(14)28(26-17)8-6-20(21,22)23/h10,12H,4-9,11H2,1-3H3,(H,24,25).
What are the key properties of ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26135171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).