N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H16ClFN4O2 — CID 19489593

IUPACN-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H16ClFN4O2/c21-14-7-4-8-15(22)19(14)16-11-17(28-25-16)20(27)23-18-9-10-26(24-18)12-13-5-2-1-3-6-13/h1-10,17H,11-12H2,(H,23,24,27)
InChIKeyUTQZNQMKPORWGL-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.86
Rot. Bonds5

About N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19489593) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19489593
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC NameN-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H16ClFN4O2/c21-14-7-4-8-15(22)19(14)16-11-17(28-25-16)20(27)23-18-9-10-26(24-18)12-13-5-2-1-3-6-13/h1-10,17H,11-12H2,(H,23,24,27)
InChIKeyUTQZNQMKPORWGL-UHFFFAOYSA-N
XLogP3.86
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(4-cyano-1-methyl-1H-pyrazol-5-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 2962189
[3-(4-chlorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(4-cyano-1-methylpyrazol-5-yl)carboxamide
CID 3158127
N-(1-benzylpyrazol-3-yl)-2-(4-chlorophenyl)acetamide
CID 35537998
N-(1-benzylpyrazol-3-yl)-2-(3-chlorophenyl)acetamide
CID 145965046
3-(2-chloro-6-fluorophenyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 2962183
3-(2-Chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (4-cyano-2-methyl-2H-pyrazol-3-yl)-amide
CID 3158091
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 134808777
2-(2-chlorophenyl)-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]acetamide
CID 53602750
3-(3,4-dichlorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-3-yl]-4,5-dihydro-5-isoxazolecarboxamide
CID 2962217
3-(3-bromophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2972041
3-(4-fluorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026206
N-[1-(4-chlorobenzyl)-1H-pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489473

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19489593) is N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccn(Cc2ccccc2)n1)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is UTQZNQMKPORWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c21-14-7-4-8-15(22)19(14)16-11-17(28-25-16)20(27)23-18-9-10-26(24-18)12-13-5-2-1-3-6-13/h1-10,17H,11-12H2,(H,23,24,27).
What are the key properties of N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19489593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).