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

C20H13Cl4FN4O2 — CID 19491280

IUPACN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H13Cl4FN4O2/c21-11-3-1-4-12(22)10(11)8-29-9-14(24)19(27-29)26-20(30)17-7-16(28-31-17)18-13(23)5-2-6-15(18)25/h1-6,9,17H,7-8H2,(H,26,27,30)
InChIKeyCIZUQRFADGWOGB-UHFFFAOYSA-N
MW502.16 g/mol
LogP5.82
Rot. Bonds5

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

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491280) has the molecular formula C20H13Cl4FN4O2 and a molecular weight of 502.16 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491280
Molecular FormulaC20H13Cl4FN4O2
Molecular Weight502.16 g/mol
Exact Mass499.98
IUPAC NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C20H13Cl4FN4O2/c21-11-3-1-4-12(22)10(11)8-29-9-14(24)19(27-29)26-20(30)17-7-16(28-31-17)18-13(23)5-2-6-15(18)25/h1-6,9,17H,7-8H2,(H,26,27,30)
InChIKeyCIZUQRFADGWOGB-UHFFFAOYSA-N
XLogP5.82
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489476
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491323
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
(5S)-3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093576
(5S)-N-[1-(1-adamantyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40732392
3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491341

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491280) is N-[4-chloro-1-[(2,6-dichlorophenyl)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-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CIZUQRFADGWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4FN4O2/c21-11-3-1-4-12(22)10(11)8-29-9-14(24)19(27-29)26-20(30)17-7-16(28-31-17)18-13(23)5-2-6-15(18)25/h1-6,9,17H,7-8H2,(H,26,27,30).
What are the key properties of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 502.16 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).