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

C18H24N4O5 — CID 59430420

IUPACtrans-(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O
InChIInChI=1S/C18H24N4O5/c1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12/h5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25)/t11-,12?,18-/m1/s1
InChIKeyLUULBNRKGRIIKC-ONXQQTJJSA-N
MW376.41 g/mol
LogP1.39
Rot. Bonds4

About 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

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 (PubChem CID 59430420) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID59430420
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametrans-(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
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O
InChIInChI=1S/C18H24N4O5/c1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12/h5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25)/t11-,12?,18-/m1/s1
InChIKeyLUULBNRKGRIIKC-ONXQQTJJSA-N
XLogP1.39
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 59430420) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.
What is the InChIKey of 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?
The InChIKey is LUULBNRKGRIIKC-ONXQQTJJSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12/h5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25)/t11-,12?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 376.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59430420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).