1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine

C13H17N3O — CID 62195674

IUPAC1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine
SMILESCc1ccc(OCc2c(C)nn(C)c2N)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-11(7-5-9)17-8-12-10(2)15-16(3)13(12)14/h4-7H,8,14H2,1-3H3
InChIKeyBHFFTGBMRLEFLE-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.20
Rot. Bonds3

About 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine

1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine (PubChem CID 62195674) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine
PubChem CID62195674
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine
SMILESCc1ccc(OCc2c(C)nn(C)c2N)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-11(7-5-9)17-8-12-10(2)15-16(3)13(12)14/h4-7H,8,14H2,1-3H3
InChIKeyBHFFTGBMRLEFLE-UHFFFAOYSA-N
XLogP2.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine (CID 62195674) is 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine is Cc1ccc(OCc2c(C)nn(C)c2N)cc1.
What is the InChIKey of 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine?
The InChIKey is BHFFTGBMRLEFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-6-11(7-5-9)17-8-12-10(2)15-16(3)13(12)14/h4-7H,8,14H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine?
1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine has a molecular weight of 231.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine is sourced from PubChem (CID 62195674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).