4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one

C14H18ClN3O — CID 103994911

IUPAC4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)(C)C)c(N)c2=O)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-8-5-6-9(7-10(8)15)18-13(19)11(16)12(17-18)14(2,3)4/h5-7,17H,16H2,1-4H3
InChIKeyBHORMSNMZXLCTD-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.01
Rot. Bonds1

About 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one

4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 103994911) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
PubChem CID103994911
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)(C)C)c(N)c2=O)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-8-5-6-9(7-10(8)15)18-13(19)11(16)12(17-18)14(2,3)4/h5-7,17H,16H2,1-4H3
InChIKeyBHORMSNMZXLCTD-UHFFFAOYSA-N
XLogP3.01
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363130
4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
CID 103994908
5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
CID 66022915
4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
CID 61272328
2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione
CID 63487874
2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 2801248
5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 117123829
3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
CID 43341031
2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
CID 59707174
3-(3-chloro-4-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 81445596
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one (CID 103994911) is 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C(C)(C)C)c(N)c2=O)cc1Cl.
What is the InChIKey of 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is BHORMSNMZXLCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-8-5-6-9(7-10(8)15)18-13(19)11(16)12(17-18)14(2,3)4/h5-7,17H,16H2,1-4H3.
What are the key properties of 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 279.77 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 103994911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).