5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole

C10H17ClN2 — CID 130480114

IUPAC5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole
SMILESCC(C)C(Cl)c1ccnn1C(C)C
InChIInChI=1S/C10H17ClN2/c1-7(2)10(11)9-5-6-12-13(9)8(3)4/h5-8,10H,1-4H3
InChIKeyRWXJSWSUBMDJCJ-UHFFFAOYSA-N
MW200.71 g/mol
LogP3.40
Rot. Bonds3

About 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole

5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole (PubChem CID 130480114) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole
PubChem CID130480114
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole
SMILESCC(C)C(Cl)c1ccnn1C(C)C
InChIInChI=1S/C10H17ClN2/c1-7(2)10(11)9-5-6-12-13(9)8(3)4/h5-8,10H,1-4H3
InChIKeyRWXJSWSUBMDJCJ-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.40
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 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole?
The IUPAC name of 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole (CID 130480114) is 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole is CC(C)C(Cl)c1ccnn1C(C)C.
What is the InChIKey of 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole?
The InChIKey is RWXJSWSUBMDJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-7(2)10(11)9-5-6-12-13(9)8(3)4/h5-8,10H,1-4H3.
What are the key properties of 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole?
5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole has a molecular weight of 200.71 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-methylpropyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 130480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).