butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide

C24H39FN3O2RbS-2 — CID 176714724

IUPACbutanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide
SMILESC1CCCC1.CC(C)C.CCCC(=O)O.[CH2-]Cc1[c-]ccc(Nc2ccn[nH]2)c1F.[Rb+].[SH-]
InChIInChI=1S/C11H10FN3.C5H10.C4H8O2.C4H10.Rb.H2S/c1-2-8-4-3-5-9(11(8)12)14-10-6-7-13-15-10;1-2-4-5-3-1;1-2-3-4(5)6;1-4(2)3;;/h3,5-7H,1-2H2,(H2,13,14,15);1-5H2;2-3H2,1H3,(H,5,6);4H,1-3H3;;1H2/q-2;;;;+1;/p-1
InChIKeyFPMJRTMDUIWWOJ-UHFFFAOYSA-M
MW538.13 g/mol
LogP3.69
Rot. Bonds5

About butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide

butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide (PubChem CID 176714724) has the molecular formula C24H39FN3O2RbS-2 and a molecular weight of 538.13 g/mol. Its IUPAC name is butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide.

Molecular Properties

Compound Namebutanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide
PubChem CID176714724
Molecular FormulaC24H39FN3O2RbS-2
Molecular Weight538.13 g/mol
Exact Mass537.19
IUPAC Namebutanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide
SMILESC1CCCC1.CC(C)C.CCCC(=O)O.[CH2-]Cc1[c-]ccc(Nc2ccn[nH]2)c1F.[Rb+].[SH-]
InChIInChI=1S/C11H10FN3.C5H10.C4H8O2.C4H10.Rb.H2S/c1-2-8-4-3-5-9(11(8)12)14-10-6-7-13-15-10;1-2-4-5-3-1;1-2-3-4(5)6;1-4(2)3;;/h3,5-7H,1-2H2,(H2,13,14,15);1-5H2;2-3H2,1H3,(H,5,6);4H,1-3H3;;1H2/q-2;;;;+1;/p-1
InChIKeyFPMJRTMDUIWWOJ-UHFFFAOYSA-M
XLogP3.69
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.13
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide?
The IUPAC name of butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide (CID 176714724) is butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide.
What is the SMILES notation for butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide?
The canonical SMILES for butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide is C1CCCC1.CC(C)C.CCCC(=O)O.[CH2-]Cc1[c-]ccc(Nc2ccn[nH]2)c1F.[Rb+].[SH-].
What is the InChIKey of butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide?
The InChIKey is FPMJRTMDUIWWOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10FN3.C5H10.C4H8O2.C4H10.Rb.H2S/c1-2-8-4-3-5-9(11(8)12)14-10-6-7-13-15-10;1-2-4-5-3-1;1-2-3-4(5)6;1-4(2)3;;/h3,5-7H,1-2H2,(H2,13,14,15);1-5H2;2-3H2,1H3,(H,5,6);4H,1-3H3;;1H2/q-2;;;;+1;/p-1.
What are the key properties of butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide?
butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide has a molecular weight of 538.13 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;cyclopentane;N-(3-ethyl-2-fluorobenzene-4-id-1-yl)-1H-pyrazol-5-amine;2-methylpropane;rubidium(1+);sulfanide is sourced from PubChem (CID 176714724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).