3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol

C8H13ClN2O2 — CID 171861478

IUPAC3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol
SMILESCc1n[nH]c(C)c1C(O)C(O)CCl
InChIInChI=1S/C8H13ClN2O2/c1-4-7(5(2)11-10-4)8(13)6(12)3-9/h6,8,12-13H,3H2,1-2H3,(H,10,11)
InChIKeyMZLIPZKNNJGSEC-UHFFFAOYSA-N
MW204.66 g/mol
LogP0.66
Rot. Bonds3

About 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol

3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol (PubChem CID 171861478) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol
PubChem CID171861478
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol
SMILESCc1n[nH]c(C)c1C(O)C(O)CCl
InChIInChI=1S/C8H13ClN2O2/c1-4-7(5(2)11-10-4)8(13)6(12)3-9/h6,8,12-13H,3H2,1-2H3,(H,10,11)
InChIKeyMZLIPZKNNJGSEC-UHFFFAOYSA-N
XLogP0.66
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol
CID 170827509
4-(3,5-dimethyl-1H-pyrazol-4-yl)-3,4-dihydroxybutanamide
CID 171898617
3-chloro-1-(3-methyl-2H-indazol-6-yl)propane-1,2-diol
CID 171862235
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
CID 171863166
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,2,3-triol
CID 170818205
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
CID 75655752
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659
4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 131860379
3-(4-bromophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 91196330
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 64975118
[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium
CID 7219711

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol (CID 171861478) is 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol is Cc1n[nH]c(C)c1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol?
The InChIKey is MZLIPZKNNJGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2/c1-4-7(5(2)11-10-4)8(13)6(12)3-9/h6,8,12-13H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol?
3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol has a molecular weight of 204.66 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol is sourced from PubChem (CID 171861478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).