N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

C23H21ClN4O4 — CID 3240323

IUPACN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIInChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-6-16(24)7-5-15)25-23(29)19-12-21(32-27-19)18-11-17(30-2)8-9-20(18)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)
InChIKeyNOUHCOWSAORKNW-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.82
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 3240323) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID3240323
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIInChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-6-16(24)7-5-15)25-23(29)19-12-21(32-27-19)18-11-17(30-2)8-9-20(18)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)
InChIKeyNOUHCOWSAORKNW-UHFFFAOYSA-N
XLogP4.82
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide (CID 3240323) is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NOUHCOWSAORKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-6-16(24)7-5-15)25-23(29)19-12-21(32-27-19)18-11-17(30-2)8-9-20(18)31-3/h4-12H,13H2,1-3H3,(H,25,26,29).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3240323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).