2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide

C23H23ClN4O2 — CID 45229425

IUPAC2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
SMILESCc1n[nH]c(C)c1C(C)N(C)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C23H23ClN4O2/c1-13-22(14(2)27-26-13)15(3)28(4)23(29)17-7-10-20-19(12-17)25-21(30-20)11-16-5-8-18(24)9-6-16/h5-10,12,15H,11H2,1-4H3,(H,26,27)
InChIKeyJLEYZHBPVZVBNX-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.25
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide

2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide (PubChem CID 45229425) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
PubChem CID45229425
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
SMILESCc1n[nH]c(C)c1C(C)N(C)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C23H23ClN4O2/c1-13-22(14(2)27-26-13)15(3)28(4)23(29)17-7-10-20-19(12-17)25-21(30-20)11-16-5-8-18(24)9-6-16/h5-10,12,15H,11H2,1-4H3,(H,26,27)
InChIKeyJLEYZHBPVZVBNX-UHFFFAOYSA-N
XLogP5.25
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide (CID 45229425) is 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide is Cc1n[nH]c(C)c1C(C)N(C)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is JLEYZHBPVZVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-13-22(14(2)27-26-13)15(3)28(4)23(29)17-7-10-20-19(12-17)25-21(30-20)11-16-5-8-18(24)9-6-16/h5-10,12,15H,11H2,1-4H3,(H,26,27).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 45229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).