5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one

C16H14ClN3O2 — CID 27878385

IUPAC5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-11-8-6-10(7-9-11)14(21)13-15(18)19-20(16(13)22)12-4-2-1-3-5-12/h1-9,14,19,21H,18H2/t14-/m0/s1
InChIKeyDZOTWVLWVFPSIY-AWEZNQCLSA-N
MW315.76 g/mol
LogP2.48
Rot. Bonds3

About 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one

5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 27878385) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID27878385
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one
SMILESNc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-11-8-6-10(7-9-11)14(21)13-15(18)19-20(16(13)22)12-4-2-1-3-5-12/h1-9,14,19,21H,18H2/t14-/m0/s1
InChIKeyDZOTWVLWVFPSIY-AWEZNQCLSA-N
XLogP2.48
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 91578683
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
6-chloro-2-phenyl-1H-pyridazine-3,4-dione
CID 779542
4,5-dichloro-2-phenyl-1H-pyridazine-3,6-dione
CID 796608
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
6-chloro-1-phenyl-2H-indazol-3-one
CID 16638458
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883477
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
CID 3110265
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
5-amino-4-[(4-fluorophenyl)diazenyl]-2-phenyl-1H-pyrazol-3-one
CID 1494865

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one (CID 27878385) is 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one is Nc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DZOTWVLWVFPSIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-11-8-6-10(7-9-11)14(21)13-15(18)19-20(16(13)22)12-4-2-1-3-5-12/h1-9,14,19,21H,18H2/t14-/m0/s1.
What are the key properties of 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one?
5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 315.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 27878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).