N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide

C19H17BrN6O2 — CID 5454901

IUPACN-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H17BrN6O2/c1-12(23-24-19(28)17-16(20)11-26(2)25-17)13-3-5-15(6-4-13)22-18(27)14-7-9-21-10-8-14/h3-11H,1-2H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyPQVWNWPBZPBNER-FSJBWODESA-N
MW441.29 g/mol
LogP2.98
Rot. Bonds5

About N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide

N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (PubChem CID 5454901) has the molecular formula C19H17BrN6O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
PubChem CID5454901
Molecular FormulaC19H17BrN6O2
Molecular Weight441.29 g/mol
Exact Mass440.06
IUPAC NameN-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H17BrN6O2/c1-12(23-24-19(28)17-16(20)11-26(2)25-17)13-3-5-15(6-4-13)22-18(27)14-7-9-21-10-8-14/h3-11H,1-2H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyPQVWNWPBZPBNER-FSJBWODESA-N
XLogP2.98
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (CID 5454901) is N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is PQVWNWPBZPBNER-FSJBWODESA-N. The full InChI is InChI=1S/C19H17BrN6O2/c1-12(23-24-19(28)17-16(20)11-26(2)25-17)13-3-5-15(6-4-13)22-18(27)14-7-9-21-10-8-14/h3-11H,1-2H3,(H,22,27)(H,24,28)/b23-12+.
What are the key properties of N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 441.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 5454901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).