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

C21H16Cl2N4O3 — CID 15988721

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1
InChIInChI=1S/C21H16Cl2N4O3/c1-29-17-4-2-3-13(7-17)20-9-19(26-30-20)21(28)25-16-10-24-27(12-16)11-14-5-6-15(22)8-18(14)23/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyQTUFACPBCVIMFC-UHFFFAOYSA-N
MW443.29 g/mol
LogP5.15
Rot. Bonds6

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

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988721) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988721
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1
InChIInChI=1S/C21H16Cl2N4O3/c1-29-17-4-2-3-13(7-17)20-9-19(26-30-20)21(28)25-16-10-24-27(12-16)11-14-5-6-15(22)8-18(14)23/h2-10,12H,11H2,1H3,(H,25,28)
InChIKeyQTUFACPBCVIMFC-UHFFFAOYSA-N
XLogP5.15
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloropyridin-3-yl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3604840
N-{1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}[5-(3-methoxyphenyl)iso xazol-3-yl]carboxamide
CID 15988736
N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3238132
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-3-methoxybenzamide
CID 25206166
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-2,5-dimethoxybenzamide
CID 57422268
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3235585
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide
CID 3236272
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 3237644
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3238250
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3240170
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(3,4-dimethoxyphenyl)isoxazole-3-carboxamide
CID 3240435
N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3241972

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 15988721) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)no2)c1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is QTUFACPBCVIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-29-17-4-2-3-13(7-17)20-9-19(26-30-20)21(28)25-16-10-24-27(12-16)11-14-5-6-15(22)8-18(14)23/h2-10,12H,11H2,1H3,(H,25,28).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 443.29 g/mol, XLogP of 5.15, 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-dichlorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).