2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium

C45H44CrN8O12 — CID 170524765

IUPAC2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
SMILESCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O.Cc1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N\c1ccc([N+](=O)[O-])cc1C(=O)O.[Cr]
InChIInChI=1S/C23H22N4O7.C22H22N4O5.Cr/c1-23(2,3)13-5-7-14(8-6-13)26-20(28)17(19(25-26)22(31)34-4)12-24-18-10-9-15(27(32)33)11-16(18)21(29)30;1-13-18(12-23-19-10-9-16(26(30)31)11-17(19)21(28)29)20(27)25(24-13)15-7-5-14(6-8-15)22(2,3)4;/h5-12,28H,1-4H3,(H,29,30);5-12,27H,1-4H3,(H,28,29);/b24-12+;23-12-;
InChIKeyNNRDGACIVWSRKL-SYQCJVOVSA-N
MW940.89 g/mol
LogP8.56
Rot. Bonds11

About 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium

2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium (PubChem CID 170524765) has the molecular formula C45H44CrN8O12 and a molecular weight of 940.89 g/mol. Its IUPAC name is 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium.

Molecular Properties

Compound Name2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
PubChem CID170524765
Molecular FormulaC45H44CrN8O12
Molecular Weight940.89 g/mol
Exact Mass940.25
IUPAC Name2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
SMILESCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O.Cc1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N\c1ccc([N+](=O)[O-])cc1C(=O)O.[Cr]
InChIInChI=1S/C23H22N4O7.C22H22N4O5.Cr/c1-23(2,3)13-5-7-14(8-6-13)26-20(28)17(19(25-26)22(31)34-4)12-24-18-10-9-15(27(32)33)11-16(18)21(29)30;1-13-18(12-23-19-10-9-16(26(30)31)11-17(19)21(28)29)20(27)25(24-13)15-7-5-14(6-8-15)22(2,3)4;/h5-12,28H,1-4H3,(H,29,30);5-12,27H,1-4H3,(H,28,29);/b24-12+;23-12-;
InChIKeyNNRDGACIVWSRKL-SYQCJVOVSA-N
XLogP8.56
TPSA288.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.89
LogP ≤ 58.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
CID 170525033
cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
CID 170525122
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
2-(ethoxymethylideneamino)-5-nitrobenzoic acid
CID 142633894
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
cobalt;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170525146
4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
CID 170525014
cobalt;2-[[5-hydroxy-1-[4-(hydroxymethyl)phenyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid;2-[[5-hydroxy-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170524713
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium?
The IUPAC name of 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium (CID 170524765) is 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium.
What is the SMILES notation for 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium?
The canonical SMILES for 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium is COC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O.Cc1nn(-c2ccc(C(C)(C)C)cc2)c(O)c1/C=N\c1ccc([N+](=O)[O-])cc1C(=O)O.[Cr].
What is the InChIKey of 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium?
The InChIKey is NNRDGACIVWSRKL-SYQCJVOVSA-N. The full InChI is InChI=1S/C23H22N4O7.C22H22N4O5.Cr/c1-23(2,3)13-5-7-14(8-6-13)26-20(28)17(19(25-26)22(31)34-4)12-24-18-10-9-15(27(32)33)11-16(18)21(29)30;1-13-18(12-23-19-10-9-16(26(30)31)11-17(19)21(28)29)20(27)25(24-13)15-7-5-14(6-8-15)22(2,3)4;/h5-12,28H,1-4H3,(H,29,30);5-12,27H,1-4H3,(H,28,29);/b24-12+;23-12-;.
What are the key properties of 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium?
2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium has a molecular weight of 940.89 g/mol, XLogP of 8.56, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium is sourced from PubChem (CID 170524765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).