4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole

C8H13ClN2O — CID 162378259

IUPAC4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole
SMILESCOC[C@H](C)n1ncc(Cl)c1C
InChIInChI=1S/C8H13ClN2O/c1-6(5-12-3)11-7(2)8(9)4-10-11/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyDPWXWBXAIWEGCG-LURJTMIESA-N
MW188.66 g/mol
LogP2.05
Rot. Bonds3

About 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole

4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole (PubChem CID 162378259) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole.

Molecular Properties

Compound Name4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole
PubChem CID162378259
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole
SMILESCOC[C@H](C)n1ncc(Cl)c1C
InChIInChI=1S/C8H13ClN2O/c1-6(5-12-3)11-7(2)8(9)4-10-11/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyDPWXWBXAIWEGCG-LURJTMIESA-N
XLogP2.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole?
The IUPAC name of 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole (CID 162378259) is 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole.
What is the SMILES notation for 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole?
The canonical SMILES for 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole is COC[C@H](C)n1ncc(Cl)c1C.
What is the InChIKey of 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole?
The InChIKey is DPWXWBXAIWEGCG-LURJTMIESA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-6(5-12-3)11-7(2)8(9)4-10-11/h4,6H,5H2,1-3H3/t6-/m0/s1.
What are the key properties of 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole?
4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole has a molecular weight of 188.66 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2S)-1-methoxypropan-2-yl]-5-methylpyrazole is sourced from PubChem (CID 162378259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).