methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C35H25F3N8O6 — CID 136642039

IUPACmethyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2OC)cc2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C35H25F3N8O6/c1-51-27-11-6-5-10-26(27)43-32(49)22-17-20-16-19(31(48)42-25-9-4-3-8-24(25)35(36,37)38)12-13-21(20)28(29(22)47)44-45-30-23(33(50)52-2)18-41-46(30)34-39-14-7-15-40-34/h3-18,47H,1-2H3,(H,42,48)(H,43,49)/b45-44+
InChIKeyHOSCRMIBFKISRL-JQOKOOLQSA-N
MW710.63 g/mol
LogP7.26
Rot. Bonds9

About methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 136642039) has the molecular formula C35H25F3N8O6 and a molecular weight of 710.63 g/mol. Its IUPAC name is methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID136642039
Molecular FormulaC35H25F3N8O6
Molecular Weight710.63 g/mol
Exact Mass710.18
IUPAC Namemethyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2OC)cc2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C35H25F3N8O6/c1-51-27-11-6-5-10-26(27)43-32(49)22-17-20-16-19(31(48)42-25-9-4-3-8-24(25)35(36,37)38)12-13-21(20)28(29(22)47)44-45-30-23(33(50)52-2)18-41-46(30)34-39-14-7-15-40-34/h3-18,47H,1-2H3,(H,42,48)(H,43,49)/b45-44+
InChIKeyHOSCRMIBFKISRL-JQOKOOLQSA-N
XLogP7.26
TPSA182.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.63
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

7-[4-Methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69131157
Ethyl 7-[4-methoxy-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69131610
2-Ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69178431
Ethyl 7-[3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-4-phenylmethoxyphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 69509089
N-(2,6-difluorophenyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide
CID 136130012
4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2,6-difluorophenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136133072
N-(2,6-difluorophenyl)-2-hydroxy-3-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-1-carboxamide
CID 136175346
4-[(4-cyano-2-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 136365198
3-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2,6-difluorophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 136418631
3-hydroxy-4-[(4-methyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 136439687
7-[4-Phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141184039
7-[4-Methoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141184072

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 136642039) is methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2OC)cc2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is HOSCRMIBFKISRL-JQOKOOLQSA-N. The full InChI is InChI=1S/C35H25F3N8O6/c1-51-27-11-6-5-10-26(27)43-32(49)22-17-20-16-19(31(48)42-25-9-4-3-8-24(25)35(36,37)38)12-13-21(20)28(29(22)47)44-45-30-23(33(50)52-2)18-41-46(30)34-39-14-7-15-40-34/h3-18,47H,1-2H3,(H,42,48)(H,43,49)/b45-44+.
What are the key properties of methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 710.63 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]-6-[[2-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136642039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).