4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride

C21H23ClN2O3 — CID 67925225

IUPAC4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride
SMILESCC1C(Cn2cccn2)OC(=O)C1(c1ccccc1)c1ccccc1.Cl.O
InChIInChI=1S/C21H20N2O2.ClH.H2O/c1-16-19(15-23-14-8-13-22-23)25-20(24)21(16,17-9-4-2-5-10-17)18-11-6-3-7-12-18;;/h2-14,16,19H,15H2,1H3;1H;1H2
InChIKeyOXPQPSVYXKYIHA-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.03
Rot. Bonds4

About 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride

4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride (PubChem CID 67925225) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride.

Molecular Properties

Compound Name4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride
PubChem CID67925225
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride
SMILESCC1C(Cn2cccn2)OC(=O)C1(c1ccccc1)c1ccccc1.Cl.O
InChIInChI=1S/C21H20N2O2.ClH.H2O/c1-16-19(15-23-14-8-13-22-23)25-20(24)21(16,17-9-4-2-5-10-17)18-11-6-3-7-12-18;;/h2-14,16,19H,15H2,1H3;1H;1H2
InChIKeyOXPQPSVYXKYIHA-UHFFFAOYSA-N
XLogP3.03
TPSA75.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one
CID 9905077
5-[(3-Methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 10359418
5-[(4-Methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 11724326
5-[(2,3-Dimethylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10091339
5-[(2,4-Dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10339897
5-[(1-Ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10362511
5-[(2-Methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10406759
5-[(2-Ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10408473
5-[(2-Ethyl-3-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10430889
ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
5-[(3,5-Dimethylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one;hydrochloride
CID 19988932
5-[(3,5-Dimethylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 10020527

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride?
The IUPAC name of 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride (CID 67925225) is 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride.
What is the SMILES notation for 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride?
The canonical SMILES for 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride is CC1C(Cn2cccn2)OC(=O)C1(c1ccccc1)c1ccccc1.Cl.O.
What is the InChIKey of 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride?
The InChIKey is OXPQPSVYXKYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.ClH.H2O/c1-16-19(15-23-14-8-13-22-23)25-20(24)21(16,17-9-4-2-5-10-17)18-11-6-3-7-12-18;;/h2-14,16,19H,15H2,1H3;1H;1H2.
What are the key properties of 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride?
4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate;hydrochloride is sourced from PubChem (CID 67925225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).