N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide

C21H21BrN6O2 — CID 20595350

IUPACN-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(-n2nc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCOCC1
InChIInChI=1S/C21H21BrN6O2/c1-14-12-18(21(29)25-19-7-4-16(22)13-24-19)28(26-14)17-5-2-15(3-6-17)20(23)27-8-10-30-11-9-27/h2-7,12-13,23H,8-11H2,1H3,(H,24,25,29)/b23-20-
InChIKeyVRJWFUPVLGFRNY-ATJXCDBQSA-N
MW469.34 g/mol
LogP3.25
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide

N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 20595350) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
PubChem CID20595350
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC NameN-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(-n2nc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCOCC1
InChIInChI=1S/C21H21BrN6O2/c1-14-12-18(21(29)25-19-7-4-16(22)13-24-19)28(26-14)17-5-2-15(3-6-17)20(23)27-8-10-30-11-9-27/h2-7,12-13,23H,8-11H2,1H3,(H,24,25,29)/b23-20-
InChIKeyVRJWFUPVLGFRNY-ATJXCDBQSA-N
XLogP3.25
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide (CID 20595350) is N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide is [H]/N=C(/c1ccc(-n2nc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCOCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is VRJWFUPVLGFRNY-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-14-12-18(21(29)25-19-7-4-16(22)13-24-19)28(26-14)17-5-2-15(3-6-17)20(23)27-8-10-30-11-9-27/h2-7,12-13,23H,8-11H2,1H3,(H,24,25,29)/b23-20-.
What are the key properties of N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide?
N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-5-methyl-2-[4-(morpholine-4-carboximidoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 20595350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).