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

C16H22FN3O — CID 63278592

IUPAC4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
SMILESCCn1c(C(C)(C)C)c(N)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-5-19-14(16(2,3)4)13(18)15(21)20(19)10-11-7-6-8-12(17)9-11/h6-9H,5,10,18H2,1-4H3
InChIKeyXTCPHJUJDHKFGX-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.74
Rot. Bonds3

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

4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one (PubChem CID 63278592) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
PubChem CID63278592
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
SMILESCCn1c(C(C)(C)C)c(N)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-5-19-14(16(2,3)4)13(18)15(21)20(19)10-11-7-6-8-12(17)9-11/h6-9H,5,10,18H2,1-4H3
InChIKeyXTCPHJUJDHKFGX-UHFFFAOYSA-N
XLogP2.74
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one (CID 63278592) is 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one is CCn1c(C(C)(C)C)c(N)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one?
The InChIKey is XTCPHJUJDHKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-5-19-14(16(2,3)4)13(18)15(21)20(19)10-11-7-6-8-12(17)9-11/h6-9H,5,10,18H2,1-4H3.
What are the key properties of 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one?
4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one has a molecular weight of 291.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one is sourced from PubChem (CID 63278592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).