4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol

C13H25N3O2 — CID 103876413

IUPAC4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)16-9-11(8-15-16)7-14-6-5-12(17)10-18-4/h8-9,12,14,17H,5-7,10H2,1-4H3
InChIKeyFVEMSXMDWXAYJI-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.13
Rot. Bonds7

About 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol

4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103876413) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol
PubChem CID103876413
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)16-9-11(8-15-16)7-14-6-5-12(17)10-18-4/h8-9,12,14,17H,5-7,10H2,1-4H3
InChIKeyFVEMSXMDWXAYJI-UHFFFAOYSA-N
XLogP1.13
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol (CID 103876413) is 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1cnn(C(C)(C)C)c1.
What is the InChIKey of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is FVEMSXMDWXAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)16-9-11(8-15-16)7-14-6-5-12(17)10-18-4/h8-9,12,14,17H,5-7,10H2,1-4H3.
What are the key properties of 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol?
4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 255.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103876413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).