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

C22H19ClN4O3 — CID 3241972

IUPACN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIInChI=1S/C22H19ClN4O3/c1-14-10-21(25-27(14)13-15-6-8-17(23)9-7-15)24-22(28)19-12-20(30-26-19)16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H,24,25,28)
InChIKeyUWPLXONGQBKBLY-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.81
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 3241972) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID3241972
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIInChI=1S/C22H19ClN4O3/c1-14-10-21(25-27(14)13-15-6-8-17(23)9-7-15)24-22(28)19-12-20(30-26-19)16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H,24,25,28)
InChIKeyUWPLXONGQBKBLY-UHFFFAOYSA-N
XLogP4.81
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 3241972) is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(-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-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is UWPLXONGQBKBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-14-10-21(25-27(14)13-15-6-8-17(23)9-7-15)24-22(28)19-12-20(30-26-19)16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H,24,25,28).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3241972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).