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

C23H21FN4OS — CID 23734181

IUPAC4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H21FN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-
InChIKeyNQQPLHFJBZDVOP-BZZOAKBMSA-N
MW420.51 g/mol
LogP4.57
Rot. Bonds5

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

4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23734181) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23734181
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESC=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H21FN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-
InChIKeyNQQPLHFJBZDVOP-BZZOAKBMSA-N
XLogP4.57
TPSA44.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23734181) is 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is C=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NQQPLHFJBZDVOP-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-4-14-27-20(17-10-12-18(24)13-11-17)15-30-23(27)25-21-16(2)26(3)28(22(21)29)19-8-6-5-7-9-19/h4-13,15H,1,14H2,2-3H3/b25-23-.
What are the key properties of 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 420.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).