4-butyl-1-phenylpyrazole

C13H16N2 — CID 122401508

IUPAC4-butyl-1-phenylpyrazole
SMILESCCCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2/c1-2-3-7-12-10-14-15(11-12)13-8-5-4-6-9-13/h4-6,8-11H,2-3,7H2,1H3
InChIKeyZCPBCCFBGKDOKQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.21
Rot. Bonds4

About 4-butyl-1-phenylpyrazole

4-butyl-1-phenylpyrazole (PubChem CID 122401508) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazole
PubChem CID122401508
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-butyl-1-phenylpyrazole
SMILESCCCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2/c1-2-3-7-12-10-14-15(11-12)13-8-5-4-6-9-13/h4-6,8-11H,2-3,7H2,1H3
InChIKeyZCPBCCFBGKDOKQ-UHFFFAOYSA-N
XLogP3.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazole?
The IUPAC name of 4-butyl-1-phenylpyrazole (CID 122401508) is 4-butyl-1-phenylpyrazole.
What is the SMILES notation for 4-butyl-1-phenylpyrazole?
The canonical SMILES for 4-butyl-1-phenylpyrazole is CCCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-butyl-1-phenylpyrazole?
The InChIKey is ZCPBCCFBGKDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-3-7-12-10-14-15(11-12)13-8-5-4-6-9-13/h4-6,8-11H,2-3,7H2,1H3.
What are the key properties of 4-butyl-1-phenylpyrazole?
4-butyl-1-phenylpyrazole has a molecular weight of 200.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazole is sourced from PubChem (CID 122401508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).