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

C22H18ClFN4O2 — CID 3237644

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C22H18ClFN4O2/c1-13-21(14(2)28(26-13)12-16-5-3-4-6-18(16)23)25-22(29)19-11-20(30-27-19)15-7-9-17(24)10-8-15/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyNAVLKQYAJJKJIV-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.25
Rot. Bonds5

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

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 3237644) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID3237644
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C22H18ClFN4O2/c1-13-21(14(2)28(26-13)12-16-5-3-4-6-18(16)23)25-22(29)19-11-20(30-27-19)15-7-9-17(24)10-8-15/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyNAVLKQYAJJKJIV-UHFFFAOYSA-N
XLogP5.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 3237644) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is NAVLKQYAJJKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-13-21(14(2)28(26-13)12-16-5-3-4-6-18(16)23)25-22(29)19-11-20(30-27-19)15-7-9-17(24)10-8-15/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 424.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3237644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).