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

C22H25FN4O2 — CID 19285245

IUPAC5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)c2C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-18-17(12-15)20(26-29-18)21(28)24-19-10-11-27(25-19)13-14-4-7-16(23)8-5-14/h4-5,7-8,10-11,15H,6,9,12-13H2,1-3H3,(H,24,25,28)
InChIKeyJSPFZYFNUXSTCD-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.46
Rot. Bonds4

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

5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 19285245) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID19285245
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2onc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)c2C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-18-17(12-15)20(26-29-18)21(28)24-19-10-11-27(25-19)13-14-4-7-16(23)8-5-14/h4-5,7-8,10-11,15H,6,9,12-13H2,1-3H3,(H,24,25,28)
InChIKeyJSPFZYFNUXSTCD-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

5-tert-butyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19283827
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19396482
(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098588
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
5-methyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19286649
5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
5-tert-butyl-N-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023259
(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-[3-(3-methylpyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19323893
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 19285245) is 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)C1CCc2onc(C(=O)Nc3ccn(Cc4ccc(F)cc4)n3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is JSPFZYFNUXSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-18-17(12-15)20(26-29-18)21(28)24-19-10-11-27(25-19)13-14-4-7-16(23)8-5-14/h4-5,7-8,10-11,15H,6,9,12-13H2,1-3H3,(H,24,25,28).
What are the key properties of 5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 19285245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).