3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole

C14H18N2 — CID 166536495

IUPAC3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole
SMILESCCC(C)c1cccc(-c2cc(C)[nH]n2)c1
InChIInChI=1S/C14H18N2/c1-4-10(2)12-6-5-7-13(9-12)14-8-11(3)15-16-14/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyHAJXHMSAODRGHX-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.90
Rot. Bonds3

About 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole

3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole (PubChem CID 166536495) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole
PubChem CID166536495
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole
SMILESCCC(C)c1cccc(-c2cc(C)[nH]n2)c1
InChIInChI=1S/C14H18N2/c1-4-10(2)12-6-5-7-13(9-12)14-8-11(3)15-16-14/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyHAJXHMSAODRGHX-UHFFFAOYSA-N
XLogP3.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole (CID 166536495) is 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole is CCC(C)c1cccc(-c2cc(C)[nH]n2)c1.
What is the InChIKey of 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole?
The InChIKey is HAJXHMSAODRGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-4-10(2)12-6-5-7-13(9-12)14-8-11(3)15-16-14/h5-10H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole?
3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole has a molecular weight of 214.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 166536495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).