2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one

C12H13ClN2O2 — CID 63278748

IUPAC2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one
SMILESCOCC1=NN(Cc2ccccc2Cl)C(=O)C1
InChIInChI=1S/C12H13ClN2O2/c1-17-8-10-6-12(16)15(14-10)7-9-4-2-3-5-11(9)13/h2-5H,6-8H2,1H3
InChIKeyQIZXNVXIBWIPKE-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.07
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one

2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one (PubChem CID 63278748) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one
PubChem CID63278748
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one
SMILESCOCC1=NN(Cc2ccccc2Cl)C(=O)C1
InChIInChI=1S/C12H13ClN2O2/c1-17-8-10-6-12(16)15(14-10)7-9-4-2-3-5-11(9)13/h2-5H,6-8H2,1H3
InChIKeyQIZXNVXIBWIPKE-UHFFFAOYSA-N
XLogP2.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 62318272
4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
CID 63276802
1-[(2-chlorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 962448
2-(4,6-dimethylpyrimidin-2-yl)-5-(methoxymethyl)-4H-pyrazol-3-one
CID 3437175
5-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-4H-pyrazol-3-one
CID 166384792
[1-[(2-chlorophenyl)methyl]-5-(methoxymethyl)triazol-4-yl]methanol
CID 82203421
1-[(2-chlorophenyl)methyl]-3-ethylimidazol-2-one
CID 116624300
2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83196260
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-[(2-chlorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 117060733
5-ethyl-2-[(4-fluorophenyl)methyl]-4H-pyrazol-3-one
CID 55027833
1-[(2-chlorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64882792

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one (CID 63278748) is 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one is COCC1=NN(Cc2ccccc2Cl)C(=O)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one?
The InChIKey is QIZXNVXIBWIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-8-10-6-12(16)15(14-10)7-9-4-2-3-5-11(9)13/h2-5H,6-8H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one?
2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one has a molecular weight of 252.70 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 63278748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).