2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol

C13H17N3O — CID 68628448

IUPAC2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol
SMILESCc1ccc(N)cc1Cn1cc(CCO)cn1
InChIInChI=1S/C13H17N3O/c1-10-2-3-13(14)6-12(10)9-16-8-11(4-5-17)7-15-16/h2-3,6-8,17H,4-5,9,14H2,1H3
InChIKeyHZNDKYMXJIYPSC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds4

About 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol

2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol (PubChem CID 68628448) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol
PubChem CID68628448
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol
SMILESCc1ccc(N)cc1Cn1cc(CCO)cn1
InChIInChI=1S/C13H17N3O/c1-10-2-3-13(14)6-12(10)9-16-8-11(4-5-17)7-15-16/h2-3,6-8,17H,4-5,9,14H2,1H3
InChIKeyHZNDKYMXJIYPSC-UHFFFAOYSA-N
XLogP1.36
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol (CID 68628448) is 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol is Cc1ccc(N)cc1Cn1cc(CCO)cn1.
What is the InChIKey of 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol?
The InChIKey is HZNDKYMXJIYPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-2-3-13(14)6-12(10)9-16-8-11(4-5-17)7-15-16/h2-3,6-8,17H,4-5,9,14H2,1H3.
What are the key properties of 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol?
2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol has a molecular weight of 231.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-amino-2-methylphenyl)methyl]pyrazol-4-yl]ethanol is sourced from PubChem (CID 68628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).