tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C21H30N6O3 — CID 166423373

IUPACtert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC#CCCC1(CCC(=O)NCc2nn(C)c3c2CN(C(=O)OC(C)(C)C)CC3)N=N1
InChIInChI=1S/C21H30N6O3/c1-6-7-10-21(24-25-21)11-8-18(28)22-13-16-15-14-27(19(29)30-20(2,3)4)12-9-17(15)26(5)23-16/h1H,7-14H2,2-5H3,(H,22,28)
InChIKeyKCGPGWLURCEHBA-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 166423373) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID166423373
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nametert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC#CCCC1(CCC(=O)NCc2nn(C)c3c2CN(C(=O)OC(C)(C)C)CC3)N=N1
InChIInChI=1S/C21H30N6O3/c1-6-7-10-21(24-25-21)11-8-18(28)22-13-16-15-14-27(19(29)30-20(2,3)4)12-9-17(15)26(5)23-16/h1H,7-14H2,2-5H3,(H,22,28)
InChIKeyKCGPGWLURCEHBA-UHFFFAOYSA-N
XLogP2.69
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[(2-chloroacetyl)amino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 146095040
tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176515422
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]propanamide
CID 166409248
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 3-(2-hydroxypropylcarbamoyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575775
tert-butyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate
CID 154773541
tert-butyl 1-methyl-3-(2-propan-2-yl-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800107
tert-butyl 3-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 150729569
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 166423373) is tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C#CCCC1(CCC(=O)NCc2nn(C)c3c2CN(C(=O)OC(C)(C)C)CC3)N=N1.
What is the InChIKey of tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is KCGPGWLURCEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-6-7-10-21(24-25-21)11-8-18(28)22-13-16-15-14-27(19(29)30-20(2,3)4)12-9-17(15)26(5)23-16/h1H,7-14H2,2-5H3,(H,22,28).
What are the key properties of tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 166423373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).