N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C22H16Cl2F2N4O3 — CID 19483872

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1COc1ccc(F)cc1F
InChIInChI=1S/C22H16Cl2F2N4O3/c1-12-17(11-32-20-5-4-15(25)7-19(20)26)21(29-33-12)22(31)28-16-8-27-30(10-16)9-13-2-3-14(23)6-18(13)24/h2-8,10H,9,11H2,1H3,(H,28,31)
InChIKeyJKASYRZRQBBOBV-UHFFFAOYSA-N
MW493.30 g/mol
LogP5.64
Rot. Bonds7

About N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19483872) has the molecular formula C22H16Cl2F2N4O3 and a molecular weight of 493.30 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19483872
Molecular FormulaC22H16Cl2F2N4O3
Molecular Weight493.30 g/mol
Exact Mass492.06
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1COc1ccc(F)cc1F
InChIInChI=1S/C22H16Cl2F2N4O3/c1-12-17(11-32-20-5-4-15(25)7-19(20)26)21(29-33-12)22(31)28-16-8-27-30(10-16)9-13-2-3-14(23)6-18(13)24/h2-8,10H,9,11H2,1H3,(H,28,31)
InChIKeyJKASYRZRQBBOBV-UHFFFAOYSA-N
XLogP5.64
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.30
LogP ≤ 55.64
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-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492805
N-(1-benzylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483918
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444802
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484028
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484129
N-(3,4-dichlorophenyl)-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483868
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-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453250
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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445441
N-(1-benzylpyrazol-4-yl)-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443682
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492737

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19483872) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1COc1ccc(F)cc1F.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is JKASYRZRQBBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N4O3/c1-12-17(11-32-20-5-4-15(25)7-19(20)26)21(29-33-12)22(31)28-16-8-27-30(10-16)9-13-2-3-14(23)6-18(13)24/h2-8,10H,9,11H2,1H3,(H,28,31).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 493.30 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19483872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).