3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide

C17H18BrClN4O3 — CID 171813220

IUPAC3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1C1CCOC1
InChIInChI=1S/C17H18BrClN4O3/c1-9-5-10(19)6-12(16(24)20-2)15(9)21-17(25)13-7-14(18)22-23(13)11-3-4-26-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHUESFURQNDGWRY-UHFFFAOYSA-N
MW441.71 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide (PubChem CID 171813220) has the molecular formula C17H18BrClN4O3 and a molecular weight of 441.71 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
PubChem CID171813220
Molecular FormulaC17H18BrClN4O3
Molecular Weight441.71 g/mol
Exact Mass440.03
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1C1CCOC1
InChIInChI=1S/C17H18BrClN4O3/c1-9-5-10(19)6-12(16(24)20-2)15(9)21-17(25)13-7-14(18)22-23(13)11-3-4-26-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHUESFURQNDGWRY-UHFFFAOYSA-N
XLogP3.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide (CID 171813220) is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1C1CCOC1.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide?
The InChIKey is HUESFURQNDGWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O3/c1-9-5-10(19)6-12(16(24)20-2)15(9)21-17(25)13-7-14(18)22-23(13)11-3-4-26-8-11/h5-7,11H,3-4,8H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide has a molecular weight of 441.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).