methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C27H21N7O5 — CID 136635211

IUPACmethyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ncccn2)nc1/N=N/c1c(O)c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12
InChIInChI=1S/C27H21N7O5/c1-38-18-10-8-17(9-11-18)30-25(36)20-14-16-6-3-4-7-19(16)22(23(20)35)31-32-24-21(26(37)39-2)15-34(33-24)27-28-12-5-13-29-27/h3-15,35H,1-2H3,(H,30,36)/b32-31+
InChIKeyGOOJNQCFLXSZHD-QNEJGDQOSA-N
MW523.51 g/mol
LogP4.98
Rot. Bonds7

About methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 136635211) has the molecular formula C27H21N7O5 and a molecular weight of 523.51 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID136635211
Molecular FormulaC27H21N7O5
Molecular Weight523.51 g/mol
Exact Mass523.16
IUPAC Namemethyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ncccn2)nc1/N=N/c1c(O)c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12
InChIInChI=1S/C27H21N7O5/c1-38-18-10-8-17(9-11-18)30-25(36)20-14-16-6-3-4-7-19(16)22(23(20)35)31-32-24-21(26(37)39-2)15-34(33-24)27-28-12-5-13-29-27/h3-15,35H,1-2H3,(H,30,36)/b32-31+
InChIKeyGOOJNQCFLXSZHD-QNEJGDQOSA-N
XLogP4.98
TPSA153.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
2-chloro-4-ethyl-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708113
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707935
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
methyl 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[(3-methoxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]-3,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoate
CID 136854836
2-chloro-5-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708119
2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708125
N-[4-[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[2-(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)hydrazinyl]-3-hydroxynaphthalene-2-carboxamide
CID 136994641
4-[(4-benzamido-3,5-dimethoxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 177440661
1-(2-amino-2-oxoethyl)-5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]imidazole-4-carboxamide
CID 136635199

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 136635211) is methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ncccn2)nc1/N=N/c1c(O)c(C(=O)Nc2ccc(OC)cc2)cc2ccccc12.
What is the InChIKey of methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is GOOJNQCFLXSZHD-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H21N7O5/c1-38-18-10-8-17(9-11-18)30-25(36)20-14-16-6-3-4-7-19(16)22(23(20)35)31-32-24-21(26(37)39-2)15-34(33-24)27-28-12-5-13-29-27/h3-15,35H,1-2H3,(H,30,36)/b32-31+.
What are the key properties of methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 523.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136635211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).