5-butyl-3H-pyrazole

C7H12N2 — CID 89419785

IUPAC5-butyl-3H-pyrazole
SMILESCCCCC1=CCN=N1
InChIInChI=1S/C7H12N2/c1-2-3-4-7-5-6-8-9-7/h5H,2-4,6H2,1H3
InChIKeyNDHKXXSPWYEUAL-UHFFFAOYSA-N
MW124.19 g/mol
LogP2.53
Rot. Bonds3

About 5-butyl-3H-pyrazole

5-butyl-3H-pyrazole (PubChem CID 89419785) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 5-butyl-3H-pyrazole.

Molecular Properties

Compound Name5-butyl-3H-pyrazole
PubChem CID89419785
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name5-butyl-3H-pyrazole
SMILESCCCCC1=CCN=N1
InChIInChI=1S/C7H12N2/c1-2-3-4-7-5-6-8-9-7/h5H,2-4,6H2,1H3
InChIKeyNDHKXXSPWYEUAL-UHFFFAOYSA-N
XLogP2.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3H-pyrazole?
The IUPAC name of 5-butyl-3H-pyrazole (CID 89419785) is 5-butyl-3H-pyrazole.
What is the SMILES notation for 5-butyl-3H-pyrazole?
The canonical SMILES for 5-butyl-3H-pyrazole is CCCCC1=CCN=N1.
What is the InChIKey of 5-butyl-3H-pyrazole?
The InChIKey is NDHKXXSPWYEUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-3-4-7-5-6-8-9-7/h5H,2-4,6H2,1H3.
What are the key properties of 5-butyl-3H-pyrazole?
5-butyl-3H-pyrazole has a molecular weight of 124.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3H-pyrazole is sourced from PubChem (CID 89419785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).