1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one

C22H20N6O3S — CID 1251609

IUPAC1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20N6O3S/c1-15-20(21(29)27(26(15)3)17-7-5-4-6-8-17)24-14-16-9-10-19(18(13-16)28(30)31)32-22-23-11-12-25(22)2/h4-14H,1-3H3/b24-14+
InChIKeyFOANBTZSWPPOJF-ZVHZXABRSA-N
MW448.51 g/mol
LogP4.03
Rot. Bonds6

About 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 1251609) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
PubChem CID1251609
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20N6O3S/c1-15-20(21(29)27(26(15)3)17-7-5-4-6-8-17)24-14-16-9-10-19(18(13-16)28(30)31)32-22-23-11-12-25(22)2/h4-14H,1-3H3/b24-14+
InChIKeyFOANBTZSWPPOJF-ZVHZXABRSA-N
XLogP4.03
TPSA100.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one (CID 1251609) is 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is FOANBTZSWPPOJF-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-15-20(21(29)27(26(15)3)17-7-5-4-6-8-17)24-14-16-9-10-19(18(13-16)28(30)31)32-22-23-11-12-25(22)2/h4-14H,1-3H3/b24-14+.
What are the key properties of 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 448.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1251609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).