N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

C25H19FN4O2 — CID 25301344

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C25H19FN4O2/c26-21-8-4-7-20(11-21)25-29-22-12-19(9-10-23(22)32-25)24(31)27-13-18-14-28-30(16-18)15-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,27,31)
InChIKeyNXIFMGSIPXSHTN-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.81
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 25301344) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
PubChem CID25301344
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C25H19FN4O2/c26-21-8-4-7-20(11-21)25-29-22-12-19(9-10-23(22)32-25)24(31)27-13-18-14-28-30(16-18)15-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,27,31)
InChIKeyNXIFMGSIPXSHTN-UHFFFAOYSA-N
XLogP4.81
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide (CID 25301344) is N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide is O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is NXIFMGSIPXSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-21-8-4-7-20(11-21)25-29-22-12-19(9-10-23(22)32-25)24(31)27-13-18-14-28-30(16-18)15-17-5-2-1-3-6-17/h1-12,14,16H,13,15H2,(H,27,31).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 25301344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).