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

C11H19ClN2 — CID 171401271

IUPAC5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C(C)(C)C)c1Cl
InChIInChI=1S/C11H19ClN2/c1-7(2)14-10(11(4,5)6)9(12)8(3)13-14/h7H,1-6H3
InChIKeyMVZCXAXLXXWSJA-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.72
Rot. Bonds1

About 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole

5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole (PubChem CID 171401271) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole
PubChem CID171401271
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C(C)(C)C)c1Cl
InChIInChI=1S/C11H19ClN2/c1-7(2)14-10(11(4,5)6)9(12)8(3)13-14/h7H,1-6H3
InChIKeyMVZCXAXLXXWSJA-UHFFFAOYSA-N
XLogP3.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole (CID 171401271) is 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(C(C)(C)C)c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole?
The InChIKey is MVZCXAXLXXWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-7(2)14-10(11(4,5)6)9(12)8(3)13-14/h7H,1-6H3.
What are the key properties of 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole?
5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole has a molecular weight of 214.74 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 171401271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).