2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one

C10H9ClN2O — CID 3729534

IUPAC2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14)
InChIKeyDPLDIOUVLAKRJI-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.88
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one

2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one (PubChem CID 3729534) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one
PubChem CID3729534
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14)
InChIKeyDPLDIOUVLAKRJI-UHFFFAOYSA-N
XLogP1.88
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one (CID 3729534) is 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one is O=c1ccn(Cc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one?
The InChIKey is DPLDIOUVLAKRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-6H,7H2,(H,12,14).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one?
2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one has a molecular weight of 208.65 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 3729534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).