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

C20H15BrClFN4O2 — CID 19489569

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Br)cc2)n1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H15BrClFN4O2/c21-13-6-4-12(5-7-13)11-27-9-8-18(25-27)24-20(28)17-10-16(26-29-17)19-14(22)2-1-3-15(19)23/h1-9,17H,10-11H2,(H,24,25,28)
InChIKeySZOBAQSVAWZOQF-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.62
Rot. Bonds5

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

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19489569) has the molecular formula C20H15BrClFN4O2 and a molecular weight of 477.72 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19489569
Molecular FormulaC20H15BrClFN4O2
Molecular Weight477.72 g/mol
Exact Mass476.01
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Br)cc2)n1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H15BrClFN4O2/c21-13-6-4-12(5-7-13)11-27-9-8-18(25-27)24-20(28)17-10-16(26-29-17)19-14(22)2-1-3-15(19)23/h1-9,17H,10-11H2,(H,24,25,28)
InChIKeySZOBAQSVAWZOQF-UHFFFAOYSA-N
XLogP4.62
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19489569) is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccn(Cc2ccc(Br)cc2)n1)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SZOBAQSVAWZOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN4O2/c21-13-6-4-12(5-7-13)11-27-9-8-18(25-27)24-20(28)17-10-16(26-29-17)19-14(22)2-1-3-15(19)23/h1-9,17H,10-11H2,(H,24,25,28).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 477.72 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19489569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).