1-tert-butyl-3-chloro-4-propan-2-ylpyrazole

C10H17ClN2 — CID 126758588

IUPAC1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(C(C)(C)C)nc1Cl
InChIInChI=1S/C10H17ClN2/c1-7(2)8-6-13(10(3,4)5)12-9(8)11/h6-7H,1-5H3
InChIKeyXGSIZWLSIPEGLW-UHFFFAOYSA-N
MW200.71 g/mol
LogP3.41
Rot. Bonds1

About 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole

1-tert-butyl-3-chloro-4-propan-2-ylpyrazole (PubChem CID 126758588) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
PubChem CID126758588
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(C(C)(C)C)nc1Cl
InChIInChI=1S/C10H17ClN2/c1-7(2)8-6-13(10(3,4)5)12-9(8)11/h6-7H,1-5H3
InChIKeyXGSIZWLSIPEGLW-UHFFFAOYSA-N
XLogP3.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole?
The IUPAC name of 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole (CID 126758588) is 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole?
The canonical SMILES for 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole is CC(C)c1cn(C(C)(C)C)nc1Cl.
What is the InChIKey of 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole?
The InChIKey is XGSIZWLSIPEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-7(2)8-6-13(10(3,4)5)12-9(8)11/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole?
1-tert-butyl-3-chloro-4-propan-2-ylpyrazole has a molecular weight of 200.71 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-4-propan-2-ylpyrazole is sourced from PubChem (CID 126758588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).