2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride

C10H15Cl2N3O2 — CID 74892069

IUPAC2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.Cl.Cl.O
InChIInChI=1S/C10H11N3O.2ClH.H2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;;;/h2-5H,6,11H2,1H3;2*1H;1H2
InChIKeyWLDOUBGHMIKCPS-UHFFFAOYSA-N
MW280.16 g/mol
LogP1.40
Rot. Bonds1

About 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride

2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride (PubChem CID 74892069) has the molecular formula C10H15Cl2N3O2 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
PubChem CID74892069
Molecular FormulaC10H15Cl2N3O2
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Name2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.Cl.Cl.O
InChIInChI=1S/C10H11N3O.2ClH.H2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;;;/h2-5H,6,11H2,1H3;2*1H;1H2
InChIKeyWLDOUBGHMIKCPS-UHFFFAOYSA-N
XLogP1.40
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 139771879
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
CID 168604366
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
CID 141082764
1-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-phenylurea
CID 27234834
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68740039
5-amino-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 82471847
5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one
CID 51036993
2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 82506511
2-[4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68739720

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride (CID 74892069) is 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride is CC1=NN(c2ccc(N)cc2)C(=O)C1.Cl.Cl.O.
What is the InChIKey of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride?
The InChIKey is WLDOUBGHMIKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.2ClH.H2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;;;/h2-5H,6,11H2,1H3;2*1H;1H2.
What are the key properties of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride?
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride has a molecular weight of 280.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride is sourced from PubChem (CID 74892069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).