tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

C20H28N4O5 — CID 59430422

IUPACtert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC
InChIInChI=1S/C20H28N4O5/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25)/t13-,14?,20-/m1/s1
InChIKeyQRNVCWIJBRTLAP-GVZCWWSKSA-N
MW404.47 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 59430422) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID59430422
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC
InChIInChI=1S/C20H28N4O5/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25)/t13-,14?,20-/m1/s1
InChIKeyQRNVCWIJBRTLAP-GVZCWWSKSA-N
XLogP1.87
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 7-((1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinylcyclopropylcarbamoyl)-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 25029299
Tert-butyl 7-[(1-ethoxycarbonylcyclobutyl)carbamoyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 25029300
2-(Di-tert-butoxycarbonylamino)-3-(1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl)-propionic acid methyl ester
CID 58864331
(1R,2S)-1-(5-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamido)-2-vinylcyclopropanecarboxylic acid
CID 59430420
5-tert-Butyl 7-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5,7(4H)-dicarboxylate
CID 59430425
Tert-butyl 7-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 68463860
Tert-butyl 7-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 68465884
Tert-butyl 7-carbamoyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 70305538
tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 70307779
cis-(1S,2R)-2-iodo-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89040201
tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;oxolan-2-ol;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 157162330
tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 159573856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 59430422) is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC.
What is the InChIKey of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is QRNVCWIJBRTLAP-GVZCWWSKSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25)/t13-,14?,20-/m1/s1.
What are the key properties of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 59430422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).