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

C20H16Cl2N4O3 — CID 3237945

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H16Cl2N4O3/c1-11-19(12(2)26(24-11)10-13-5-6-14(21)15(22)8-13)23-20(27)16-9-18(29-25-16)17-4-3-7-28-17/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyFVMJQEPDTRIYEQ-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.36
Rot. Bonds5

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 3237945) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID3237945
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H16Cl2N4O3/c1-11-19(12(2)26(24-11)10-13-5-6-14(21)15(22)8-13)23-20(27)16-9-18(29-25-16)17-4-3-7-28-17/h3-9H,10H2,1-2H3,(H,23,27)
InChIKeyFVMJQEPDTRIYEQ-UHFFFAOYSA-N
XLogP5.36
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 3237945) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is FVMJQEPDTRIYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c1-11-19(12(2)26(24-11)10-13-5-6-14(21)15(22)8-13)23-20(27)16-9-18(29-25-16)17-4-3-7-28-17/h3-9H,10H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 431.28 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3237945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).