4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one

C14H18ClN3O — CID 103995303

IUPAC4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(Cc2ccc(Cl)cc2)c(=O)c1N
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)12-11(16)13(19)18(17-12)8-9-4-6-10(15)7-5-9/h4-7,17H,8,16H2,1-3H3
InChIKeyYBAGNPIDRLYMRA-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.76
Rot. Bonds2

About 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one

4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (PubChem CID 103995303) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
PubChem CID103995303
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(Cc2ccc(Cl)cc2)c(=O)c1N
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)12-11(16)13(19)18(17-12)8-9-4-6-10(15)7-5-9/h4-7,17H,8,16H2,1-3H3
InChIKeyYBAGNPIDRLYMRA-UHFFFAOYSA-N
XLogP2.76
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (CID 103995303) is 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(Cc2ccc(Cl)cc2)c(=O)c1N.
What is the InChIKey of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is YBAGNPIDRLYMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,3)12-11(16)13(19)18(17-12)8-9-4-6-10(15)7-5-9/h4-7,17H,8,16H2,1-3H3.
What are the key properties of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 279.77 g/mol, XLogP of 2.76, 2 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-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 103995303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).