1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine

C16H21N3O — CID 62907594

IUPAC1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine
SMILESCc1ccc(-c2c(C3CCOCC3)nn(C)c2N)cc1
InChIInChI=1S/C16H21N3O/c1-11-3-5-12(6-4-11)14-15(18-19(2)16(14)17)13-7-9-20-10-8-13/h3-6,13H,7-10,17H2,1-2H3
InChIKeySQPNQBDCZMLPGI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.87
Rot. Bonds2

About 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine

1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine (PubChem CID 62907594) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine
PubChem CID62907594
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine
SMILESCc1ccc(-c2c(C3CCOCC3)nn(C)c2N)cc1
InChIInChI=1S/C16H21N3O/c1-11-3-5-12(6-4-11)14-15(18-19(2)16(14)17)13-7-9-20-10-8-13/h3-6,13H,7-10,17H2,1-2H3
InChIKeySQPNQBDCZMLPGI-UHFFFAOYSA-N
XLogP2.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine (CID 62907594) is 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine is Cc1ccc(-c2c(C3CCOCC3)nn(C)c2N)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine?
The InChIKey is SQPNQBDCZMLPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-3-5-12(6-4-11)14-15(18-19(2)16(14)17)13-7-9-20-10-8-13/h3-6,13H,7-10,17H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine?
1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine has a molecular weight of 271.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-3-(oxan-4-yl)pyrazol-5-amine is sourced from PubChem (CID 62907594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).