3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one

C12H13ClN2O2 — CID 71451695

IUPAC3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
SMILESCOc1ccc(C2=NNC(=O)C2(C)C)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyVQPZKBIAIXDDEP-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.21
Rot. Bonds2

About 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one

3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one (PubChem CID 71451695) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
PubChem CID71451695
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one
SMILESCOc1ccc(C2=NNC(=O)C2(C)C)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyVQPZKBIAIXDDEP-UHFFFAOYSA-N
XLogP2.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one (CID 71451695) is 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one is COc1ccc(C2=NNC(=O)C2(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
The InChIKey is VQPZKBIAIXDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2)10(14-15-11(12)16)7-4-5-9(17-3)8(13)6-7/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one?
3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one has a molecular weight of 252.70 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4,4-dimethyl-1H-pyrazol-5-one is sourced from PubChem (CID 71451695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).