5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole

C13H14ClFN2 — CID 66013919

IUPAC5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole
SMILESCc1cc(F)ccc1-n1nc(C(C)C)cc1Cl
InChIInChI=1S/C13H14ClFN2/c1-8(2)11-7-13(14)17(16-11)12-5-4-10(15)6-9(12)3/h4-8H,1-3H3
InChIKeyONMPEXLACKIVDT-UHFFFAOYSA-N
MW252.72 g/mol
LogP4.10
Rot. Bonds2

About 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole

5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole (PubChem CID 66013919) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole
PubChem CID66013919
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole
SMILESCc1cc(F)ccc1-n1nc(C(C)C)cc1Cl
InChIInChI=1S/C13H14ClFN2/c1-8(2)11-7-13(14)17(16-11)12-5-4-10(15)6-9(12)3/h4-8H,1-3H3
InChIKeyONMPEXLACKIVDT-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole (CID 66013919) is 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole is Cc1cc(F)ccc1-n1nc(C(C)C)cc1Cl.
What is the InChIKey of 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole?
The InChIKey is ONMPEXLACKIVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-8(2)11-7-13(14)17(16-11)12-5-4-10(15)6-9(12)3/h4-8H,1-3H3.
What are the key properties of 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole?
5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole has a molecular weight of 252.72 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluoro-2-methylphenyl)-3-propan-2-ylpyrazole is sourced from PubChem (CID 66013919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).