4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H25FN4OS — CID 23760737

IUPAC4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCn1c(-c2ccccc2F)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H25FN4OS/c1-4-5-15-28-21(19-13-9-10-14-20(19)25)16-31-24(28)26-22-17(2)27(3)29(23(22)30)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3/b26-24-
InChIKeyNVLVOUZJJLNQST-LCUIJRPUSA-N
MW436.56 g/mol
LogP5.19
Rot. Bonds6

About 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23760737) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23760737
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCn1c(-c2ccccc2F)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H25FN4OS/c1-4-5-15-28-21(19-13-9-10-14-20(19)25)16-31-24(28)26-22-17(2)27(3)29(23(22)30)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3/b26-24-
InChIKeyNVLVOUZJJLNQST-LCUIJRPUSA-N
XLogP5.19
TPSA44.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23760737) is 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCCCn1c(-c2ccccc2F)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NVLVOUZJJLNQST-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-4-5-15-28-21(19-13-9-10-14-20(19)25)16-31-24(28)26-22-17(2)27(3)29(23(22)30)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3/b26-24-.
What are the key properties of 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 436.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23760737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).