4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane

C21H27BrN4O4 — CID 142965630

IUPAC4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane
SMILESC1CCCCC1.CC(=O)C(C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2O)c1Br
InChIInChI=1S/C15H15BrN4O4.C6H12/c1-7(8(2)21)17-15(24)12-11(16)13(20-19-12)18-14(23)9-5-3-4-6-10(9)22;1-2-4-6-5-3-1/h3-7,22H,1-2H3,(H,17,24)(H2,18,19,20,23);1-6H2
InChIKeyXNMJSOUYSUQBTG-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.18
Rot. Bonds5

About 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane

4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane (PubChem CID 142965630) has the molecular formula C21H27BrN4O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane.

Molecular Properties

Compound Name4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane
PubChem CID142965630
Molecular FormulaC21H27BrN4O4
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Name4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane
SMILESC1CCCCC1.CC(=O)C(C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2O)c1Br
InChIInChI=1S/C15H15BrN4O4.C6H12/c1-7(8(2)21)17-15(24)12-11(16)13(20-19-12)18-14(23)9-5-3-4-6-10(9)22;1-2-4-6-5-3-1/h3-7,22H,1-2H3,(H,17,24)(H2,18,19,20,23);1-6H2
InChIKeyXNMJSOUYSUQBTG-UHFFFAOYSA-N
XLogP4.18
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane?
The IUPAC name of 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane (CID 142965630) is 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane.
What is the SMILES notation for 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane?
The canonical SMILES for 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane is C1CCCCC1.CC(=O)C(C)NC(=O)c1[nH]nc(NC(=O)c2ccccc2O)c1Br.
What is the InChIKey of 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane?
The InChIKey is XNMJSOUYSUQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O4.C6H12/c1-7(8(2)21)17-15(24)12-11(16)13(20-19-12)18-14(23)9-5-3-4-6-10(9)22;1-2-4-6-5-3-1/h3-7,22H,1-2H3,(H,17,24)(H2,18,19,20,23);1-6H2.
What are the key properties of 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane?
4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane has a molecular weight of 479.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane is sourced from PubChem (CID 142965630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).