3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole

C7H10ClFN2 — CID 141271850

IUPAC3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole
SMILESCn1ccc(C(C)(F)CCl)n1
InChIInChI=1S/C7H10ClFN2/c1-7(9,5-8)6-3-4-11(2)10-6/h3-4H,5H2,1-2H3
InChIKeyNZGVHMYVJRSHOO-UHFFFAOYSA-N
MW176.62 g/mol
LogP1.84
Rot. Bonds2

About 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole

3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole (PubChem CID 141271850) has the molecular formula C7H10ClFN2 and a molecular weight of 176.62 g/mol. Its IUPAC name is 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole
PubChem CID141271850
Molecular FormulaC7H10ClFN2
Molecular Weight176.62 g/mol
Exact Mass176.05
IUPAC Name3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole
SMILESCn1ccc(C(C)(F)CCl)n1
InChIInChI=1S/C7H10ClFN2/c1-7(9,5-8)6-3-4-11(2)10-6/h3-4H,5H2,1-2H3
InChIKeyNZGVHMYVJRSHOO-UHFFFAOYSA-N
XLogP1.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 51.84
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-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole?
The IUPAC name of 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole (CID 141271850) is 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole?
The canonical SMILES for 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole is Cn1ccc(C(C)(F)CCl)n1.
What is the InChIKey of 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole?
The InChIKey is NZGVHMYVJRSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFN2/c1-7(9,5-8)6-3-4-11(2)10-6/h3-4H,5H2,1-2H3.
What are the key properties of 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole?
3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole has a molecular weight of 176.62 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-fluoropropan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 141271850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).