2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol

C17H17N3O — CID 115904144

IUPAC2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
SMILESCc1cccc(CNc2ccccc2-n2cccn2)c1O
InChIInChI=1S/C17H17N3O/c1-13-6-4-7-14(17(13)21)12-18-15-8-2-3-9-16(15)20-11-5-10-19-20/h2-11,18,21H,12H2,1H3
InChIKeyQLKDVWIBNFMKIN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.50
Rot. Bonds4

About 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol

2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol (PubChem CID 115904144) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
PubChem CID115904144
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
SMILESCc1cccc(CNc2ccccc2-n2cccn2)c1O
InChIInChI=1S/C17H17N3O/c1-13-6-4-7-14(17(13)21)12-18-15-8-2-3-9-16(15)20-11-5-10-19-20/h2-11,18,21H,12H2,1H3
InChIKeyQLKDVWIBNFMKIN-UHFFFAOYSA-N
XLogP3.50
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256
N-[(2,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705670
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 43705914
N-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-pyrazol-1-ylaniline
CID 99634183
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705696
2-methylsulfonyl-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133270594
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 55114545
N-[(4-fluoro-3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 62122481
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
N-[(2,5-difluorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol?
The IUPAC name of 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol (CID 115904144) is 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol.
What is the SMILES notation for 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol?
The canonical SMILES for 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol is Cc1cccc(CNc2ccccc2-n2cccn2)c1O.
What is the InChIKey of 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol?
The InChIKey is QLKDVWIBNFMKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-6-4-7-14(17(13)21)12-18-15-8-2-3-9-16(15)20-11-5-10-19-20/h2-11,18,21H,12H2,1H3.
What are the key properties of 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol?
2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol has a molecular weight of 279.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol is sourced from PubChem (CID 115904144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).