tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate

C18H32N4O4 — CID 71852790

IUPACtert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate
SMILESCOCCCn1ccc(NC(=O)NC(C)(C)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H32N4O4/c1-17(2,3)26-15(23)8-10-18(4,5)20-16(24)19-14-9-12-22(21-14)11-7-13-25-6/h9,12H,7-8,10-11,13H2,1-6H3,(H2,19,20,21,24)
InChIKeyLQBGXIFFMKWJQK-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.94
Rot. Bonds9

About tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate

tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate (PubChem CID 71852790) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate
PubChem CID71852790
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Nametert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate
SMILESCOCCCn1ccc(NC(=O)NC(C)(C)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H32N4O4/c1-17(2,3)26-15(23)8-10-18(4,5)20-16(24)19-14-9-12-22(21-14)11-7-13-25-6/h9,12H,7-8,10-11,13H2,1-6H3,(H2,19,20,21,24)
InChIKeyLQBGXIFFMKWJQK-UHFFFAOYSA-N
XLogP2.94
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate (CID 71852790) is tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate is COCCCn1ccc(NC(=O)NC(C)(C)CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate?
The InChIKey is LQBGXIFFMKWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-17(2,3)26-15(23)8-10-18(4,5)20-16(24)19-14-9-12-22(21-14)11-7-13-25-6/h9,12H,7-8,10-11,13H2,1-6H3,(H2,19,20,21,24).
What are the key properties of tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate?
tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate has a molecular weight of 368.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-methoxypropyl)pyrazol-3-yl]carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 71852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).