3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole

C13H20Cl2N2 — CID 61270558

IUPAC3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole
SMILESCC(C1CC1)n1nc(C(C)(C)C)c(CCl)c1Cl
InChIInChI=1S/C13H20Cl2N2/c1-8(9-5-6-9)17-12(15)10(7-14)11(16-17)13(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyNOKTZZAVWFHTGF-UHFFFAOYSA-N
MW275.22 g/mol
LogP4.54
Rot. Bonds3

About 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole

3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole (PubChem CID 61270558) has the molecular formula C13H20Cl2N2 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole
PubChem CID61270558
Molecular FormulaC13H20Cl2N2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole
SMILESCC(C1CC1)n1nc(C(C)(C)C)c(CCl)c1Cl
InChIInChI=1S/C13H20Cl2N2/c1-8(9-5-6-9)17-12(15)10(7-14)11(16-17)13(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyNOKTZZAVWFHTGF-UHFFFAOYSA-N
XLogP4.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 54.54
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 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole (CID 61270558) is 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole is CC(C1CC1)n1nc(C(C)(C)C)c(CCl)c1Cl.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole?
The InChIKey is NOKTZZAVWFHTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2/c1-8(9-5-6-9)17-12(15)10(7-14)11(16-17)13(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole?
3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole has a molecular weight of 275.22 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(chloromethyl)-1-(1-cyclopropylethyl)pyrazole is sourced from PubChem (CID 61270558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).