chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate

C21H23ClN2O3 — CID 67925219

IUPACchloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
SMILESCCl.O.O=C1OC(Cn2cccn2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2.CH3Cl.H2O/c23-19-20(16-8-3-1-4-9-16,17-10-5-2-6-11-17)14-18(24-19)15-22-13-7-12-21-22;1-2;/h1-13,18H,14-15H2;1H3;1H2
InChIKeyUAEUFQLMDNAJHS-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.22
Rot. Bonds4

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

chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate (PubChem CID 67925219) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate.

Molecular Properties

Compound Namechloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
PubChem CID67925219
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Namechloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
SMILESCCl.O.O=C1OC(Cn2cccn2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2.CH3Cl.H2O/c23-19-20(16-8-3-1-4-9-16,17-10-5-2-6-11-17)14-18(24-19)15-22-13-7-12-21-22;1-2;/h1-13,18H,14-15H2;1H3;1H2
InChIKeyUAEUFQLMDNAJHS-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate?
The IUPAC name of chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate (CID 67925219) is chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate.
What is the SMILES notation for chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate?
The canonical SMILES for chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate is CCl.O.O=C1OC(Cn2cccn2)CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate?
The InChIKey is UAEUFQLMDNAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.CH3Cl.H2O/c23-19-20(16-8-3-1-4-9-16,17-10-5-2-6-11-17)14-18(24-19)15-22-13-7-12-21-22;1-2;/h1-13,18H,14-15H2;1H3;1H2.
What are the key properties of chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate?
chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate has a molecular weight of 386.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate is sourced from PubChem (CID 67925219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).