N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C21H19FN4O2 — CID 24791739

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C21H19FN4O2/c1-2-26-13-14(12-24-26)11-23-21(27)16-7-8-18-19(9-16)28-20(25-18)10-15-5-3-4-6-17(15)22/h3-9,12-13H,2,10-11H2,1H3,(H,23,27)
InChIKeySKICMLCKUXEIMF-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.70
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24791739) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24791739
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIInChI=1S/C21H19FN4O2/c1-2-26-13-14(12-24-26)11-23-21(27)16-7-8-18-19(9-16)28-20(25-18)10-15-5-3-4-6-17(15)22/h3-9,12-13H,2,10-11H2,1H3,(H,23,27)
InChIKeySKICMLCKUXEIMF-UHFFFAOYSA-N
XLogP3.70
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24791739) is N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is CCn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is SKICMLCKUXEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-2-26-13-14(12-24-26)11-23-21(27)16-7-8-18-19(9-16)28-20(25-18)10-15-5-3-4-6-17(15)22/h3-9,12-13H,2,10-11H2,1H3,(H,23,27).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24791739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).