methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate

C13H19N3O4 — CID 151147235

IUPACmethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CC[C@H](C)C2
InChIInChI=1S/C13H19N3O4/c1-9-3-4-12-11(7-14-15(12)8-9)10(13(17)20-2)5-6-16(18)19/h7,9-10H,3-6,8H2,1-2H3/t9-,10?/m0/s1
InChIKeyMXLNUNLTMLOOAM-RGURZIINSA-N
MW281.31 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate

methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate (PubChem CID 151147235) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate
PubChem CID151147235
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CC[C@H](C)C2
InChIInChI=1S/C13H19N3O4/c1-9-3-4-12-11(7-14-15(12)8-9)10(13(17)20-2)5-6-16(18)19/h7,9-10H,3-6,8H2,1-2H3/t9-,10?/m0/s1
InChIKeyMXLNUNLTMLOOAM-RGURZIINSA-N
XLogP1.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate?
The IUPAC name of methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate (CID 151147235) is methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate.
What is the SMILES notation for methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate?
The canonical SMILES for methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate is COC(=O)C(CC[N+](=O)[O-])c1cnn2c1CC[C@H](C)C2.
What is the InChIKey of methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate?
The InChIKey is MXLNUNLTMLOOAM-RGURZIINSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-3-4-12-11(7-14-15(12)8-9)10(13(17)20-2)5-6-16(18)19/h7,9-10H,3-6,8H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate?
methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate has a molecular weight of 281.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-4-nitrobutanoate is sourced from PubChem (CID 151147235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).