3-(4-butoxyphenyl)-5-methyl-1H-pyrazole

C14H18N2O — CID 11379226

IUPAC3-(4-butoxyphenyl)-5-methyl-1H-pyrazole
SMILESCCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-9-17-13-7-5-12(6-8-13)14-10-11(2)15-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyMSHWCOQQFPXUKE-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.56
Rot. Bonds5

About 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole

3-(4-butoxyphenyl)-5-methyl-1H-pyrazole (PubChem CID 11379226) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-5-methyl-1H-pyrazole
PubChem CID11379226
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(4-butoxyphenyl)-5-methyl-1H-pyrazole
SMILESCCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-9-17-13-7-5-12(6-8-13)14-10-11(2)15-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyMSHWCOQQFPXUKE-UHFFFAOYSA-N
XLogP3.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole (CID 11379226) is 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole is CCCCOc1ccc(-c2cc(C)[nH]n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole?
The InChIKey is MSHWCOQQFPXUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-4-9-17-13-7-5-12(6-8-13)14-10-11(2)15-16-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole?
3-(4-butoxyphenyl)-5-methyl-1H-pyrazole has a molecular weight of 230.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 11379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).