5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H25FN4O2 — CID 19338126

IUPAC5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,25,28)
InChIKeyWPIIBHSHRYMOHR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.46
Rot. Bonds4

About 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19338126) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19338126
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,25,28)
InChIKeyWPIIBHSHRYMOHR-UHFFFAOYSA-N
XLogP4.46
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140699
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19336532
N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140598
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
N-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140599

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19338126) is 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WPIIBHSHRYMOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)15-7-8-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-5-4-6-16(23)9-14/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,25,28).
What are the key properties of 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19338126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).