N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H19Cl2FN4O3 — CID 19493579

IUPACN-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C22H19Cl2FN4O3/c1-12-21(13(2)29(27-12)11-31-19-8-5-15(23)9-17(19)24)26-22(30)20-10-18(28-32-20)14-3-6-16(25)7-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30)
InChIKeyLKHAWFYCWSAFNN-UHFFFAOYSA-N
MW477.32 g/mol
LogP5.11
Rot. Bonds6

About N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493579) has the molecular formula C22H19Cl2FN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493579
Molecular FormulaC22H19Cl2FN4O3
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC NameN-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C22H19Cl2FN4O3/c1-12-21(13(2)29(27-12)11-31-19-8-5-15(23)9-17(19)24)26-22(30)20-10-18(28-32-20)14-3-6-16(25)7-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30)
InChIKeyLKHAWFYCWSAFNN-UHFFFAOYSA-N
XLogP5.11
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493578
3-(3-bromophenyl)-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495766
3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491363
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491701
6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxypropanamide
CID 39853747
5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
CID 39853956
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
3-(3-bromophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495768
(5R)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40504811
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19496000
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493579) is N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is LKHAWFYCWSAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3/c1-12-21(13(2)29(27-12)11-31-19-8-5-15(23)9-17(19)24)26-22(30)20-10-18(28-32-20)14-3-6-16(25)7-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30).
What are the key properties of N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 477.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).