3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid

C25H21N5O5 — CID 155891788

IUPAC3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NN(N=O)c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H21N5O5/c1-14-10-11-19(12-15(14)2)29-24(32)22(16(3)26-29)27-30(28-35)21-9-5-8-20(23(21)31)17-6-4-7-18(13-17)25(33)34/h4-13,31H,1-3H3,(H,33,34)
InChIKeyVPFKOECCASNKNT-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.64
Rot. Bonds6

About 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid

3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid (PubChem CID 155891788) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid
PubChem CID155891788
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NN(N=O)c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C25H21N5O5/c1-14-10-11-19(12-15(14)2)29-24(32)22(16(3)26-29)27-30(28-35)21-9-5-8-20(23(21)31)17-6-4-7-18(13-17)25(33)34/h4-13,31H,1-3H3,(H,33,34)
InChIKeyVPFKOECCASNKNT-UHFFFAOYSA-N
XLogP4.64
TPSA135.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 17354322
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)
CID 176544374
(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 141328189
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid
CID 135422348
3-(3-amino-2-hydroxyphenyl)benzoic acid;hydrobromide
CID 57483789
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
3-[3-[2-[3-chloro-3-(3,4-dimethylphenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid
CID 136634422
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid (CID 155891788) is 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NN(N=O)c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid?
The InChIKey is VPFKOECCASNKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-14-10-11-19(12-15(14)2)29-24(32)22(16(3)26-29)27-30(28-35)21-9-5-8-20(23(21)31)17-6-4-7-18(13-17)25(33)34/h4-13,31H,1-3H3,(H,33,34).
What are the key properties of 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid?
3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid has a molecular weight of 471.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]amino]-nitrosoamino]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 155891788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).