5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one

C10H11N3O3 — CID 59939902

IUPAC5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc(C(O)O)cc2)C(=O)C1
InChIInChI=1S/C10H11N3O3/c11-8-5-9(14)13(12-8)7-3-1-6(2-4-7)10(15)16/h1-4,10,15-16H,5H2,(H2,11,12)
InChIKeyFCDYTMKWCGVLKK-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.32
Rot. Bonds2

About 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one

5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 59939902) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one
PubChem CID59939902
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc(C(O)O)cc2)C(=O)C1
InChIInChI=1S/C10H11N3O3/c11-8-5-9(14)13(12-8)7-3-1-6(2-4-7)10(15)16/h1-4,10,15-16H,5H2,(H2,11,12)
InChIKeyFCDYTMKWCGVLKK-UHFFFAOYSA-N
XLogP-0.32
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 82471847
5-amino-2-(4-phenoxyphenyl)-4H-pyrazol-3-one
CID 20788344
5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one
CID 122714168
5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
CID 96599066
1-(4-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxamide
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2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 43084359
5-amino-2-(2-methyl-1,3-benzoxazol-6-yl)-4H-pyrazol-3-one
CID 82390925
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
5-isocyano-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 172525602
N-[1-(4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]acetamide
CID 131879928
5-amino-2-(2,3,4,5,6-pentafluorophenyl)-4H-pyrazol-3-one
CID 26974706
4-(3-tert-butyl-5-oxo-4H-pyrazol-1-yl)benzamide
CID 118888598

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one (CID 59939902) is 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one is NC1=NN(c2ccc(C(O)O)cc2)C(=O)C1.
What is the InChIKey of 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is FCDYTMKWCGVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-8-5-9(14)13(12-8)7-3-1-6(2-4-7)10(15)16/h1-4,10,15-16H,5H2,(H2,11,12).
What are the key properties of 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one?
5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 221.22 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(dihydroxymethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 59939902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).