3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one

C29H22F3N3O2 — CID 51030231

IUPAC3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C29H22F3N3O2/c30-29(31,32)27-22(16-34-35-27)20-8-4-9-21-24(36)23(25(37-26(20)21)18-6-2-1-3-7-18)17-10-12-19(13-11-17)28(33)14-5-15-28/h1-4,6-13,16H,5,14-15,33H2,(H,34,35)
InChIKeyNSAKAUHXGFVKHZ-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.87
Rot. Bonds4

About 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one

3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one (PubChem CID 51030231) has the molecular formula C29H22F3N3O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one
PubChem CID51030231
Molecular FormulaC29H22F3N3O2
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C29H22F3N3O2/c30-29(31,32)27-22(16-34-35-27)20-8-4-9-21-24(36)23(25(37-26(20)21)18-6-2-1-3-7-18)17-10-12-19(13-11-17)28(33)14-5-15-28/h1-4,6-13,16H,5,14-15,33H2,(H,34,35)
InChIKeyNSAKAUHXGFVKHZ-UHFFFAOYSA-N
XLogP6.87
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one?
The IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one (CID 51030231) is 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one.
What is the SMILES notation for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one?
The canonical SMILES for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one is NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1.
What is the InChIKey of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one?
The InChIKey is NSAKAUHXGFVKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O2/c30-29(31,32)27-22(16-34-35-27)20-8-4-9-21-24(36)23(25(37-26(20)21)18-6-2-1-3-7-18)17-10-12-19(13-11-17)28(33)14-5-15-28/h1-4,6-13,16H,5,14-15,33H2,(H,34,35).
What are the key properties of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one?
3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one has a molecular weight of 501.51 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-4-one is sourced from PubChem (CID 51030231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).