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

C24H22ClFN4O3 — CID 19444802

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(OCc2c(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)noc2C)c1
InChIInChI=1S/C24H22ClFN4O3/c1-14-4-5-15(2)22(8-14)32-13-20-16(3)33-29-23(20)24(31)28-19-10-27-30(12-19)11-17-6-7-18(26)9-21(17)25/h4-10,12H,11,13H2,1-3H3,(H,28,31)
InChIKeyWZHWBCOAJWJJSO-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.47
Rot. Bonds7

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19444802) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19444802
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(OCc2c(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)noc2C)c1
InChIInChI=1S/C24H22ClFN4O3/c1-14-4-5-15(2)22(8-14)32-13-20-16(3)33-29-23(20)24(31)28-19-10-27-30(12-19)11-17-6-7-18(26)9-21(17)25/h4-10,12H,11,13H2,1-3H3,(H,28,31)
InChIKeyWZHWBCOAJWJJSO-UHFFFAOYSA-N
XLogP5.47
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483872
4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444819
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492805
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19412681
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444914
N-(1-benzylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483918
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484129
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19336064
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442899
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490544
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444844
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444797

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19444802) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(C)c(OCc2c(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)noc2C)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WZHWBCOAJWJJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-14-4-5-15(2)22(8-14)32-13-20-16(3)33-29-23(20)24(31)28-19-10-27-30(12-19)11-17-6-7-18(26)9-21(17)25/h4-10,12H,11,13H2,1-3H3,(H,28,31).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19444802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).