(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol

C11H19Cl2N2O2+ — CID 7429048

IUPAC(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol
SMILESCc1cc(C)[n+](C[C@H](O)CCl)n1C[C@H](O)CCl
InChIInChI=1S/C11H19Cl2N2O2/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12/h3,10-11,16-17H,4-7H2,1-2H3/q+1/t10-,11-/m1/s1
InChIKeyNXZZCMWDCHHBOQ-GHMZBOCLSA-N
MW282.19 g/mol
LogP0.59
Rot. Bonds6

About (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol

(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol (PubChem CID 7429048) has the molecular formula C11H19Cl2N2O2+ and a molecular weight of 282.19 g/mol. Its IUPAC name is (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol
PubChem CID7429048
Molecular FormulaC11H19Cl2N2O2+
Molecular Weight282.19 g/mol
Exact Mass281.08
IUPAC Name(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol
SMILESCc1cc(C)[n+](C[C@H](O)CCl)n1C[C@H](O)CCl
InChIInChI=1S/C11H19Cl2N2O2/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12/h3,10-11,16-17H,4-7H2,1-2H3/q+1/t10-,11-/m1/s1
InChIKeyNXZZCMWDCHHBOQ-GHMZBOCLSA-N
XLogP0.59
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol (CID 7429048) is (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol is Cc1cc(C)[n+](C[C@H](O)CCl)n1C[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol?
The InChIKey is NXZZCMWDCHHBOQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H19Cl2N2O2/c1-8-3-9(2)15(7-11(17)5-13)14(8)6-10(16)4-12/h3,10-11,16-17H,4-7H2,1-2H3/q+1/t10-,11-/m1/s1.
What are the key properties of (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol?
(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol has a molecular weight of 282.19 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7429048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).