methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)

C14H12N3O6Rb — CID 156813265

IUPACmethyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)
SMILESCOC(=O)c1c[c-]c(Cn2ncc([N+](=O)[O-])c2C(=O)OC)cc1.[Rb+]
InChIInChI=1S/C14H12N3O6.Rb/c1-22-13(18)10-5-3-9(4-6-10)8-16-12(14(19)23-2)11(7-15-16)17(20)21;/h3,5-7H,8H2,1-2H3;/q-1;+1
InChIKeyJNAVUYRIGSHCMR-UHFFFAOYSA-N
MW403.73 g/mol
LogP-1.78
Rot. Bonds5

About methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)

methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+) (PubChem CID 156813265) has the molecular formula C14H12N3O6Rb and a molecular weight of 403.73 g/mol. Its IUPAC name is methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+).

Molecular Properties

Compound Namemethyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)
PubChem CID156813265
Molecular FormulaC14H12N3O6Rb
Molecular Weight403.73 g/mol
Exact Mass402.98
IUPAC Namemethyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)
SMILESCOC(=O)c1c[c-]c(Cn2ncc([N+](=O)[O-])c2C(=O)OC)cc1.[Rb+]
InChIInChI=1S/C14H12N3O6.Rb/c1-22-13(18)10-5-3-9(4-6-10)8-16-12(14(19)23-2)11(7-15-16)17(20)21;/h3,5-7H,8H2,1-2H3;/q-1;+1
InChIKeyJNAVUYRIGSHCMR-UHFFFAOYSA-N
XLogP-1.78
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)
CID 156812743
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
methyl 1-methyl-3-nitropyrrole-2-carboxylate
CID 133061366
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
methyl 2-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]acetate
CID 19476462
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
CID 103098311
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)?
The IUPAC name of methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+) (CID 156813265) is methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+).
What is the SMILES notation for methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)?
The canonical SMILES for methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+) is COC(=O)c1c[c-]c(Cn2ncc([N+](=O)[O-])c2C(=O)OC)cc1.[Rb+].
What is the InChIKey of methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)?
The InChIKey is JNAVUYRIGSHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3O6.Rb/c1-22-13(18)10-5-3-9(4-6-10)8-16-12(14(19)23-2)11(7-15-16)17(20)21;/h3,5-7H,8H2,1-2H3;/q-1;+1.
What are the key properties of methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)?
methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+) has a molecular weight of 403.73 g/mol, XLogP of -1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+) is sourced from PubChem (CID 156813265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).