4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride

C9H18ClN3O — CID 126966638

IUPAC4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
SMILESCl.Cn1cc(CNCCCCO)cn1
InChIInChI=1S/C9H17N3O.ClH/c1-12-8-9(7-11-12)6-10-4-2-3-5-13;/h7-8,10,13H,2-6H2,1H3;1H
InChIKeyIFSNYEPQHHUPDS-UHFFFAOYSA-N
MW219.72 g/mol
LogP0.70
Rot. Bonds6

About 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride

4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride (PubChem CID 126966638) has the molecular formula C9H18ClN3O and a molecular weight of 219.72 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
PubChem CID126966638
Molecular FormulaC9H18ClN3O
Molecular Weight219.72 g/mol
Exact Mass219.11
IUPAC Name4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
SMILESCl.Cn1cc(CNCCCCO)cn1
InChIInChI=1S/C9H17N3O.ClH/c1-12-8-9(7-11-12)6-10-4-2-3-5-13;/h7-8,10,13H,2-6H2,1H3;1H
InChIKeyIFSNYEPQHHUPDS-UHFFFAOYSA-N
XLogP0.70
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921
N',N'-diethyl-N-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 28600418
6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056
N-[(1-methylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107006664
N'-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]pentanimidamide
CID 77030608
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
5-[(1-ethenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107302920
N'-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]butanimidamide
CID 77031221
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride (CID 126966638) is 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride is Cl.Cn1cc(CNCCCCO)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is IFSNYEPQHHUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.ClH/c1-12-8-9(7-11-12)6-10-4-2-3-5-13;/h7-8,10,13H,2-6H2,1H3;1H.
What are the key properties of 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride?
4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 219.72 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 126966638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).