tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate

C17H24FN5O4 — CID 164938387

IUPACtert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(N)n[nH]1
InChIInChI=1S/C17H24FN5O4/c1-17(2,3)27-16(24)21-5-4-6-25-12-8-20-9-13(26-10-18)15(12)11-7-14(19)23-22-11/h7-9H,4-6,10H2,1-3H3,(H,21,24)(H3,19,22,23)
InChIKeyGXKSTVQDQMUYEM-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.65
Rot. Bonds8

About tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate (PubChem CID 164938387) has the molecular formula C17H24FN5O4 and a molecular weight of 381.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
PubChem CID164938387
Molecular FormulaC17H24FN5O4
Molecular Weight381.41 g/mol
Exact Mass381.18
IUPAC Nametert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(N)n[nH]1
InChIInChI=1S/C17H24FN5O4/c1-17(2,3)27-16(24)21-5-4-6-25-12-8-20-9-13(26-10-18)15(12)11-7-14(19)23-22-11/h7-9H,4-6,10H2,1-3H3,(H,21,24)(H3,19,22,23)
InChIKeyGXKSTVQDQMUYEM-UHFFFAOYSA-N
XLogP2.65
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate (CID 164938387) is tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cncc(OCF)c1-c1cc(N)n[nH]1.
What is the InChIKey of tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
The InChIKey is GXKSTVQDQMUYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O4/c1-17(2,3)27-16(24)21-5-4-6-25-12-8-20-9-13(26-10-18)15(12)11-7-14(19)23-22-11/h7-9H,4-6,10H2,1-3H3,(H,21,24)(H3,19,22,23).
What are the key properties of tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate has a molecular weight of 381.41 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(3-amino-1H-pyrazol-5-yl)-5-(fluoromethoxy)-3-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 164938387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).