1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one

C26H23F4N5O2 — CID 164999155

IUPAC1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one
SMILES[C-]#[N+]c1c(-c2ccc(CC(=O)Cc3cc(C45CC(C(F)(F)F)(C4)C5)no3)cc2F)nn(C2(C)CC2)c1N
InChIInChI=1S/C26H23F4N5O2/c1-23(5-6-23)35-22(31)21(32-2)20(33-35)17-4-3-14(8-18(17)27)7-15(36)9-16-10-19(34-37-16)24-11-25(12-24,13-24)26(28,29)30/h3-4,8,10H,5-7,9,11-13,31H2,1H3
InChIKeyHZIXFHHDMWLMHR-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.66
Rot. Bonds7

About 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one

1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one (PubChem CID 164999155) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one
PubChem CID164999155
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one
SMILES[C-]#[N+]c1c(-c2ccc(CC(=O)Cc3cc(C45CC(C(F)(F)F)(C4)C5)no3)cc2F)nn(C2(C)CC2)c1N
InChIInChI=1S/C26H23F4N5O2/c1-23(5-6-23)35-22(31)21(32-2)20(33-35)17-4-3-14(8-18(17)27)7-15(36)9-16-10-19(34-37-16)24-11-25(12-24,13-24)26(28,29)30/h3-4,8,10H,5-7,9,11-13,31H2,1H3
InChIKeyHZIXFHHDMWLMHR-UHFFFAOYSA-N
XLogP5.66
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one?
The IUPAC name of 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one (CID 164999155) is 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one?
The canonical SMILES for 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one is [C-]#[N+]c1c(-c2ccc(CC(=O)Cc3cc(C45CC(C(F)(F)F)(C4)C5)no3)cc2F)nn(C2(C)CC2)c1N.
What is the InChIKey of 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one?
The InChIKey is HZIXFHHDMWLMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-23(5-6-23)35-22(31)21(32-2)20(33-35)17-4-3-14(8-18(17)27)7-15(36)9-16-10-19(34-37-16)24-11-25(12-24,13-24)26(28,29)30/h3-4,8,10H,5-7,9,11-13,31H2,1H3.
What are the key properties of 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one?
1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one has a molecular weight of 513.50 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-4-isocyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-3-fluorophenyl]-3-[3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,2-oxazol-5-yl]propan-2-one is sourced from PubChem (CID 164999155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).