N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H15BrClFN4O2 — CID 19491290

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C16H15BrClFN4O2/c1-22(8-13-9(17)7-20-23(13)2)16(24)14-6-12(21-25-14)15-10(18)4-3-5-11(15)19/h3-5,7,14H,6,8H2,1-2H3
InChIKeyJDDXYVUZWCNUSX-UHFFFAOYSA-N
MW429.68 g/mol
LogP3.13
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491290) has the molecular formula C16H15BrClFN4O2 and a molecular weight of 429.68 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491290
Molecular FormulaC16H15BrClFN4O2
Molecular Weight429.68 g/mol
Exact Mass428.01
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C16H15BrClFN4O2/c1-22(8-13-9(17)7-20-23(13)2)16(24)14-6-12(21-25-14)15-10(18)4-3-5-11(15)19/h3-5,7,14H,6,8H2,1-2H3
InChIKeyJDDXYVUZWCNUSX-UHFFFAOYSA-N
XLogP3.13
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491290) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(Cc1c(Br)cnn1C)C(=O)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JDDXYVUZWCNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFN4O2/c1-22(8-13-9(17)7-20-23(13)2)16(24)14-6-12(21-25-14)15-10(18)4-3-5-11(15)19/h3-5,7,14H,6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 429.68 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).