N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide

C16H20BrFN4O — CID 119587937

IUPACN-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)CC(CN)NC(=O)c1nn(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H20BrFN4O/c1-10(2)7-12(8-19)20-16(23)15-14(17)9-22(21-15)13-5-3-11(18)4-6-13/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,23)
InChIKeyXROPJQAQLASYKR-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.88
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 119587937) has the molecular formula C16H20BrFN4O and a molecular weight of 383.27 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID119587937
Molecular FormulaC16H20BrFN4O
Molecular Weight383.27 g/mol
Exact Mass382.08
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)CC(CN)NC(=O)c1nn(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C16H20BrFN4O/c1-10(2)7-12(8-19)20-16(23)15-14(17)9-22(21-15)13-5-3-11(18)4-6-13/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,23)
InChIKeyXROPJQAQLASYKR-UHFFFAOYSA-N
XLogP2.88
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 119587937) is N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide is CC(C)CC(CN)NC(=O)c1nn(-c2ccc(F)cc2)cc1Br.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is XROPJQAQLASYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4O/c1-10(2)7-12(8-19)20-16(23)15-14(17)9-22(21-15)13-5-3-11(18)4-6-13/h3-6,9-10,12H,7-8,19H2,1-2H3,(H,20,23).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 383.27 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 119587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).