5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole

C13H16N2O — CID 116856590

IUPAC5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
SMILESCc1cc(-c2ccc(OC(C)C)cc2)n[nH]1
InChIInChI=1S/C13H16N2O/c1-9(2)16-12-6-4-11(5-7-12)13-8-10(3)14-15-13/h4-9H,1-3H3,(H,14,15)
InChIKeyPHTXSOJDWKXWBB-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.17
Rot. Bonds3

About 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole

5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole (PubChem CID 116856590) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
PubChem CID116856590
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
SMILESCc1cc(-c2ccc(OC(C)C)cc2)n[nH]1
InChIInChI=1S/C13H16N2O/c1-9(2)16-12-6-4-11(5-7-12)13-8-10(3)14-15-13/h4-9H,1-3H3,(H,14,15)
InChIKeyPHTXSOJDWKXWBB-UHFFFAOYSA-N
XLogP3.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole?
The IUPAC name of 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole (CID 116856590) is 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole?
The canonical SMILES for 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole is Cc1cc(-c2ccc(OC(C)C)cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole?
The InChIKey is PHTXSOJDWKXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)16-12-6-4-11(5-7-12)13-8-10(3)14-15-13/h4-9H,1-3H3,(H,14,15).
What are the key properties of 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole?
5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole has a molecular weight of 216.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole is sourced from PubChem (CID 116856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).