4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H20BrClN4O2 — CID 56583096

IUPAC4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H20BrClN4O2/c1-8(2)14-13(18)15(23-22-14)17(25)21-12-7-10(19)5-6-11(12)16(24)20-9(3)4/h5-9H,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyAEZXGHDVRHRZDF-UHFFFAOYSA-N
MW427.73 g/mol
LogP4.34
Rot. Bonds5

About 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56583096) has the molecular formula C17H20BrClN4O2 and a molecular weight of 427.73 g/mol. Its IUPAC name is 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56583096
Molecular FormulaC17H20BrClN4O2
Molecular Weight427.73 g/mol
Exact Mass426.05
IUPAC Name4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H20BrClN4O2/c1-8(2)14-13(18)15(23-22-14)17(25)21-12-7-10(19)5-6-11(12)16(24)20-9(3)4/h5-9H,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyAEZXGHDVRHRZDF-UHFFFAOYSA-N
XLogP4.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56583096) is 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is AEZXGHDVRHRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O2/c1-8(2)14-13(18)15(23-22-14)17(25)21-12-7-10(19)5-6-11(12)16(24)20-9(3)4/h5-9H,1-4H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 427.73 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).