1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole

C13H23ClN2 — CID 82699491

IUPAC1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
SMILESCCCCn1nc(CC)c(C(C)Cl)c1CC
InChIInChI=1S/C13H23ClN2/c1-5-8-9-16-12(7-3)13(10(4)14)11(6-2)15-16/h10H,5-9H2,1-4H3
InChIKeyMFVFHBBCCNQZKF-UHFFFAOYSA-N
MW242.79 g/mol
LogP4.11
Rot. Bonds6

About 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole

1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole (PubChem CID 82699491) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
PubChem CID82699491
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
SMILESCCCCn1nc(CC)c(C(C)Cl)c1CC
InChIInChI=1S/C13H23ClN2/c1-5-8-9-16-12(7-3)13(10(4)14)11(6-2)15-16/h10H,5-9H2,1-4H3
InChIKeyMFVFHBBCCNQZKF-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole?
The IUPAC name of 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole (CID 82699491) is 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole.
What is the SMILES notation for 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole?
The canonical SMILES for 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole is CCCCn1nc(CC)c(C(C)Cl)c1CC.
What is the InChIKey of 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole?
The InChIKey is MFVFHBBCCNQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-5-8-9-16-12(7-3)13(10(4)14)11(6-2)15-16/h10H,5-9H2,1-4H3.
What are the key properties of 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole?
1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole has a molecular weight of 242.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole is sourced from PubChem (CID 82699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).