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

C20H14BrCl2FN4O2 — CID 19489601

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H14BrCl2FN4O2/c21-12-10-28(9-11-4-1-2-5-13(11)22)26-19(12)25-20(29)17-8-16(27-30-17)18-14(23)6-3-7-15(18)24/h1-7,10,17H,8-9H2,(H,25,26,29)
InChIKeyZSKVJQBBSGQGOG-UHFFFAOYSA-N
MW512.17 g/mol
LogP5.27
Rot. Bonds5

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19489601) has the molecular formula C20H14BrCl2FN4O2 and a molecular weight of 512.17 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19489601
Molecular FormulaC20H14BrCl2FN4O2
Molecular Weight512.17 g/mol
Exact Mass509.97
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H14BrCl2FN4O2/c21-12-10-28(9-11-4-1-2-5-13(11)22)26-19(12)25-20(29)17-8-16(27-30-17)18-14(23)6-3-7-15(18)24/h1-7,10,17H,8-9H2,(H,25,26,29)
InChIKeyZSKVJQBBSGQGOG-UHFFFAOYSA-N
XLogP5.27
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.17
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19489601) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZSKVJQBBSGQGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2FN4O2/c21-12-10-28(9-11-4-1-2-5-13(11)22)26-19(12)25-20(29)17-8-16(27-30-17)18-14(23)6-3-7-15(18)24/h1-7,10,17H,8-9H2,(H,25,26,29).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 512.17 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19489601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).