N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C21H19FN4O2 — CID 24792942

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C
InChIInChI=1S/C21H19FN4O2/c1-13-9-16(25-26(13)2)12-23-21(27)15-7-8-18-19(10-15)28-20(24-18)11-14-5-3-4-6-17(14)22/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyRGDQLGHQGMQCEI-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.53
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24792942) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24792942
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C
InChIInChI=1S/C21H19FN4O2/c1-13-9-16(25-26(13)2)12-23-21(27)15-7-8-18-19(10-15)28-20(24-18)11-14-5-3-4-6-17(14)22/h3-10H,11-12H2,1-2H3,(H,23,27)
InChIKeyRGDQLGHQGMQCEI-UHFFFAOYSA-N
XLogP3.53
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24792942) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is Cc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is RGDQLGHQGMQCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-13-9-16(25-26(13)2)12-23-21(27)15-7-8-18-19(10-15)28-20(24-18)11-14-5-3-4-6-17(14)22/h3-10H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24792942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).