N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide

C64H37N23O6 — CID 87197494

IUPACN-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
SMILESN#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C64H37N23O6/c65-29-38-32-73-85(50-17-7-8-18-68-50)57(38)82-79-51-44-14-4-1-11-35(44)23-47(54(51)88)60(91)76-41-26-42(77-61(92)48-24-36-12-2-5-15-45(36)52(55(48)89)80-83-58-39(30-66)33-74-86(58)63-69-19-9-20-70-63)28-43(27-41)78-62(93)49-25-37-13-3-6-16-46(37)53(56(49)90)81-84-59-40(31-67)34-75-87(59)64-71-21-10-22-72-64/h1-28,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyTYALVCBROVXAQM-CTIRTQPLSA-N
MW1224.15 g/mol
LogP12.41
Rot. Bonds15

About N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide

N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 87197494) has the molecular formula C64H37N23O6 and a molecular weight of 1224.15 g/mol. Its IUPAC name is N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID87197494
Molecular FormulaC64H37N23O6
Molecular Weight1224.15 g/mol
Exact Mass1223.33
IUPAC NameN-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
SMILESN#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C64H37N23O6/c65-29-38-32-73-85(50-17-7-8-18-68-50)57(38)82-79-51-44-14-4-1-11-35(44)23-47(54(51)88)60(91)76-41-26-42(77-61(92)48-24-36-12-2-5-15-45(36)52(55(48)89)80-83-58-39(30-66)33-74-86(58)63-69-19-9-20-70-63)28-43(27-41)78-62(93)49-25-37-13-3-6-16-46(37)53(56(49)90)81-84-59-40(31-67)34-75-87(59)64-71-21-10-22-72-64/h1-28,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyTYALVCBROVXAQM-CTIRTQPLSA-N
XLogP12.41
TPSA411.43 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.15
LogP ≤ 512.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide (CID 87197494) is N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide is N#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ncccn4)c3O)c2)cc2ccccc12.
What is the InChIKey of N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is TYALVCBROVXAQM-CTIRTQPLSA-N. The full InChI is InChI=1S/C64H37N23O6/c65-29-38-32-73-85(50-17-7-8-18-68-50)57(38)82-79-51-44-14-4-1-11-35(44)23-47(54(51)88)60(91)76-41-26-42(77-61(92)48-24-36-12-2-5-15-45(36)52(55(48)89)80-83-58-39(30-66)33-74-86(58)63-69-19-9-20-70-63)28-43(27-41)78-62(93)49-25-37-13-3-6-16-46(37)53(56(49)90)81-84-59-40(31-67)34-75-87(59)64-71-21-10-22-72-64/h1-28,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+.
What are the key properties of N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 1224.15 g/mol, XLogP of 12.41, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 87197494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).