3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate

C23H23N5O5 — CID 27002745

IUPAC3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O5/c1-15-19(22(29)27(24-15)18-5-3-4-17(14-18)23(30)31)12-16-6-7-20(21(13-16)28(32)33)26-10-8-25(2)9-11-26/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)/b19-12-
InChIKeyFHUJIDCYWFMICR-UNOMPAQXSA-N
MW449.47 g/mol
LogP0.10
Rot. Bonds5

About 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate

3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate (PubChem CID 27002745) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate
PubChem CID27002745
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H23N5O5/c1-15-19(22(29)27(24-15)18-5-3-4-17(14-18)23(30)31)12-16-6-7-20(21(13-16)28(32)33)26-10-8-25(2)9-11-26/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)/b19-12-
InChIKeyFHUJIDCYWFMICR-UNOMPAQXSA-N
XLogP0.10
TPSA123.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
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3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
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[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
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3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7481893
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CID 5346626
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CID 135475158
2-(3,4-dichlorophenyl)-4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-5-methylpyrazol-3-one
CID 3656031
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883608

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate (CID 27002745) is 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate?
The InChIKey is FHUJIDCYWFMICR-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-15-19(22(29)27(24-15)18-5-3-4-17(14-18)23(30)31)12-16-6-7-20(21(13-16)28(32)33)26-10-8-25(2)9-11-26/h3-7,12-14H,8-11H2,1-2H3,(H,30,31)/b19-12-.
What are the key properties of 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate?
3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate has a molecular weight of 449.47 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-methyl-4-[[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]methylidene]-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 27002745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).