1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol

C11H19ClN2O2 — CID 103457095

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
SMILESCCn1ncc(Cl)c1C(O)C(O)C(C)(C)C
InChIInChI=1S/C11H19ClN2O2/c1-5-14-8(7(12)6-13-14)9(15)10(16)11(2,3)4/h6,9-10,15-16H,5H2,1-4H3
InChIKeyNASOWYHBMRNWPH-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.00
Rot. Bonds3

About 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol

1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol (PubChem CID 103457095) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
PubChem CID103457095
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
SMILESCCn1ncc(Cl)c1C(O)C(O)C(C)(C)C
InChIInChI=1S/C11H19ClN2O2/c1-5-14-8(7(12)6-13-14)9(15)10(16)11(2,3)4/h6,9-10,15-16H,5H2,1-4H3
InChIKeyNASOWYHBMRNWPH-UHFFFAOYSA-N
XLogP2.00
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylbutane-1,2-diol
CID 103449247
1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol
CID 115834843
1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclohexylethane-1,2-diol
CID 103459014
1-(4-chloro-1-propylpyrazol-5-yl)propane-1,2-diol
CID 103452617
1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethoxyethanol
CID 114644164
1-(4-chloro-1-ethylpyrazol-5-yl)-4,4-dimethylpentan-3-ol
CID 114665007
1-(4-chloro-1-ethylpyrazol-5-yl)-2-methoxy-2-phenylethanol
CID 114645960
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-2-propylpentan-1-amine
CID 105040502
1-(4-chloro-1-propylpyrazol-5-yl)-2,2-dimethylbutan-1-ol
CID 115835624
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,6-difluorophenyl)ethanol
CID 115834899
(4-chloro-1-ethylpyrazol-5-yl)-(1,3-thiazol-5-yl)methanol
CID 114638136
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3,4-dichlorophenyl)ethanol
CID 114643302

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol (CID 103457095) is 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol is CCn1ncc(Cl)c1C(O)C(O)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol?
The InChIKey is NASOWYHBMRNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-5-14-8(7(12)6-13-14)9(15)10(16)11(2,3)4/h6,9-10,15-16H,5H2,1-4H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol?
1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol has a molecular weight of 246.74 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 103457095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).