N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide

C22H14BrN5O2 — CID 1420694

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C22H14BrN5O2/c23-13-8-9-17-16(10-13)20(22(30)24-17)27-28-21(29)19-11-18(25-26-19)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,24,30H,(H,25,26)/b28-27+
InChIKeyKICCTNVHWVLFLA-BYYHNAKLSA-N
MW460.29 g/mol
LogP6.10
Rot. Bonds3

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide (PubChem CID 1420694) has the molecular formula C22H14BrN5O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
PubChem CID1420694
Molecular FormulaC22H14BrN5O2
Molecular Weight460.29 g/mol
Exact Mass459.03
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)n[nH]1
InChIInChI=1S/C22H14BrN5O2/c23-13-8-9-17-16(10-13)20(22(30)24-17)27-28-21(29)19-11-18(25-26-19)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,24,30H,(H,25,26)/b28-27+
InChIKeyKICCTNVHWVLFLA-BYYHNAKLSA-N
XLogP6.10
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide (CID 1420694) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1cc(-c2cccc3ccccc23)n[nH]1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
The InChIKey is KICCTNVHWVLFLA-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H14BrN5O2/c23-13-8-9-17-16(10-13)20(22(30)24-17)27-28-21(29)19-11-18(25-26-19)15-7-3-5-12-4-1-2-6-14(12)15/h1-11,24,30H,(H,25,26)/b28-27+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide has a molecular weight of 460.29 g/mol, XLogP of 6.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1420694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).