1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate

C37H63N9O19S — CID 159548603

IUPAC1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC(=O)COCCOCCOCCOS(C)(=O)=O.CC(=O)COCCOCCOCCn1cc(N)cn1.CC(=O)COCCOCCOCCn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C12H19N3O6.C12H21N3O4.C10H20O7S.C3H3N3O2/c1-11(16)10-21-7-6-20-5-4-19-3-2-14-9-12(8-13-14)15(17)18;1-11(16)10-19-7-6-18-5-4-17-3-2-15-9-12(13)8-14-15;1-10(11)9-16-6-5-14-3-4-15-7-8-17-18(2,12)13;7-6(8)3-1-4-5-2-3/h8-9H,2-7,10H2,1H3;8-9H,2-7,10,13H2,1H3;3-9H2,1-2H3;1-2H,(H,4,5)
InChIKeyMFCLVPABFGGTDW-UHFFFAOYSA-N
MW970.02 g/mol
LogP0.45
Rot. Bonds36

About 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate

1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 159548603) has the molecular formula C37H63N9O19S and a molecular weight of 970.02 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID159548603
Molecular FormulaC37H63N9O19S
Molecular Weight970.02 g/mol
Exact Mass969.40
IUPAC Name1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC(=O)COCCOCCOCCOS(C)(=O)=O.CC(=O)COCCOCCOCCn1cc(N)cn1.CC(=O)COCCOCCOCCn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C12H19N3O6.C12H21N3O4.C10H20O7S.C3H3N3O2/c1-11(16)10-21-7-6-20-5-4-19-3-2-14-9-12(8-13-14)15(17)18;1-11(16)10-19-7-6-18-5-4-17-3-2-15-9-12(13)8-14-15;1-10(11)9-16-6-5-14-3-4-15-7-8-17-18(2,12)13;7-6(8)3-1-4-5-2-3/h8-9H,2-7,10H2,1H3;8-9H,2-7,10,13H2,1H3;3-9H2,1-2H3;1-2H,(H,4,5)
InChIKeyMFCLVPABFGGTDW-UHFFFAOYSA-N
XLogP0.45
TPSA354.27 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.02
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate with MolForge

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Related Compounds

2-(4-aminopyrazol-1-yl)ethanol;4-nitro-1H-pyrazole;2-(4-nitropyrazol-1-yl)ethanol
CID 159607238
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
1-(2-ethoxyethyl)pyrazol-4-amine
CID 43457185
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
1-[2-[2-(dimethylamino)ethoxy]ethyl]pyrazol-4-amine
CID 142144905
4-nitro-1-octylpyrazole
CID 50999936
1-ethenyl-4-nitropyrazole;4-nitro-1H-pyrazole
CID 158547215
1-butyl-4-nitropyrazole
CID 50999673
2-(2-ethoxyethoxy)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 71846970

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate (CID 159548603) is 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate is CC(=O)COCCOCCOCCOS(C)(=O)=O.CC(=O)COCCOCCOCCn1cc(N)cn1.CC(=O)COCCOCCOCCn1cc([N+](=O)[O-])cn1.O=[N+]([O-])c1cn[nH]c1.
What is the InChIKey of 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is MFCLVPABFGGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6.C12H21N3O4.C10H20O7S.C3H3N3O2/c1-11(16)10-21-7-6-20-5-4-19-3-2-14-9-12(8-13-14)15(17)18;1-11(16)10-19-7-6-18-5-4-17-3-2-15-9-12(13)8-14-15;1-10(11)9-16-6-5-14-3-4-15-7-8-17-18(2,12)13;7-6(8)3-1-4-5-2-3/h8-9H,2-7,10H2,1H3;8-9H,2-7,10,13H2,1H3;3-9H2,1-2H3;1-2H,(H,4,5).
What are the key properties of 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate?
1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 970.02 g/mol, XLogP of 0.45, 36 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;4-nitro-1H-pyrazole;1-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]propan-2-one;2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 159548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).