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

C23H21N5O3S — CID 3321051

IUPAC1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H21N5O3S/c1-4-13-26-20(17-9-8-12-19(14-17)28(30)31)15-32-23(26)24-21-16(2)25(3)27(22(21)29)18-10-6-5-7-11-18/h4-12,14-15H,1,13H2,2-3H3/b24-23-
InChIKeyLMFSXYFAZSMQIW-VHXPQNKSSA-N
MW447.52 g/mol
LogP4.34
Rot. Bonds6

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

1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (PubChem CID 3321051) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
PubChem CID3321051
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
SMILESC=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H21N5O3S/c1-4-13-26-20(17-9-8-12-19(14-17)28(30)31)15-32-23(26)24-21-16(2)25(3)27(22(21)29)18-10-6-5-7-11-18/h4-12,14-15H,1,13H2,2-3H3/b24-23-
InChIKeyLMFSXYFAZSMQIW-VHXPQNKSSA-N
XLogP4.34
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23734181
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(3-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23765871
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
4-[[4-(4-ethoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
CID 21203732
4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23825043
1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
CID 21203642
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
1,5-dimethyl-4-[[3-(4-methylpentan-2-ylideneamino)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 23738909
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345
4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23995204
4-[[3-butyl-4-(2-fluorophenyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23760737
4-[[4-(3-bromophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23940081

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one (CID 3321051) is 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
The InChIKey is LMFSXYFAZSMQIW-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-4-13-26-20(17-9-8-12-19(14-17)28(30)31)15-32-23(26)24-21-16(2)25(3)27(22(21)29)18-10-6-5-7-11-18/h4-12,14-15H,1,13H2,2-3H3/b24-23-.
What are the key properties of 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one has a molecular weight of 447.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 3321051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).