acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C20H31N3O7 — CID 175209250

IUPACacetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)c1c2c(nn1CC=O)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27N3O5.C2H4O2/c1-17(2,3)25-15(23)14-12-11-20(16(24)26-18(4,5)6)8-7-13(12)19-21(14)9-10-22;1-2(3)4/h10H,7-9,11H2,1-6H3;1H3,(H,3,4)
InChIKeyKODFYBJNZHRDCF-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.42
Rot. Bonds3

About acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 175209250) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Nameacetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID175209250
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Nameacetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCC(=O)O.CC(C)(C)OC(=O)c1c2c(nn1CC=O)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27N3O5.C2H4O2/c1-17(2,3)25-15(23)14-12-11-20(16(24)26-18(4,5)6)8-7-13(12)19-21(14)9-10-22;1-2(3)4/h10H,7-9,11H2,1-6H3;1H3,(H,3,4)
InChIKeyKODFYBJNZHRDCF-UHFFFAOYSA-N
XLogP2.42
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 5-O-ethyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 150118279
5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
tert-butyl 2-hex-4-ynyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 155732004
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155266873
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969

Frequently Asked Questions

What is the IUPAC name of acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 175209250) is acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CC(=O)O.CC(C)(C)OC(=O)c1c2c(nn1CC=O)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is KODFYBJNZHRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5.C2H4O2/c1-17(2,3)25-15(23)14-12-11-20(16(24)26-18(4,5)6)8-7-13(12)19-21(14)9-10-22;1-2(3)4/h10H,7-9,11H2,1-6H3;1H3,(H,3,4).
What are the key properties of acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ditert-butyl 2-(2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 175209250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).