4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine

C16H21N3O — CID 62900164

IUPAC4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine
SMILESCc1ccc(-c2c(N)n[nH]c2C2CCOCC2)cc1C
InChIInChI=1S/C16H21N3O/c1-10-3-4-13(9-11(10)2)14-15(18-19-16(14)17)12-5-7-20-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H3,17,18,19)
InChIKeyHAOFJYWGAWSGGI-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.17
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine

4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine (PubChem CID 62900164) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine
PubChem CID62900164
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine
SMILESCc1ccc(-c2c(N)n[nH]c2C2CCOCC2)cc1C
InChIInChI=1S/C16H21N3O/c1-10-3-4-13(9-11(10)2)14-15(18-19-16(14)17)12-5-7-20-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H3,17,18,19)
InChIKeyHAOFJYWGAWSGGI-UHFFFAOYSA-N
XLogP3.17
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine?
The IUPAC name of 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine (CID 62900164) is 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine is Cc1ccc(-c2c(N)n[nH]c2C2CCOCC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine?
The InChIKey is HAOFJYWGAWSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-3-4-13(9-11(10)2)14-15(18-19-16(14)17)12-5-7-20-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H3,17,18,19).
What are the key properties of 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine?
4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine has a molecular weight of 271.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-5-(oxan-4-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 62900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).