1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole

C34H24F3N5 — CID 59645698

IUPAC1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole
SMILES[C-]#[N+]c1cccc(-n2cc(-c3ccccc3)c(CCc3nn(-c4cccc(C(F)(F)F)c4)cc3-c3ccccc3)n2)c1
InChIInChI=1S/C34H24F3N5/c1-38-27-15-9-17-29(21-27)42-23-31(25-12-6-3-7-13-25)33(40-42)19-18-32-30(24-10-4-2-5-11-24)22-41(39-32)28-16-8-14-26(20-28)34(35,36)37/h2-17,20-23H,18-19H2
InChIKeyNGOBZQAXNNXEAS-UHFFFAOYSA-N
MW559.60 g/mol
LogP8.75
Rot. Bonds7

About 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole

1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole (PubChem CID 59645698) has the molecular formula C34H24F3N5 and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole.

Molecular Properties

Compound Name1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole
PubChem CID59645698
Molecular FormulaC34H24F3N5
Molecular Weight559.60 g/mol
Exact Mass559.20
IUPAC Name1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole
SMILES[C-]#[N+]c1cccc(-n2cc(-c3ccccc3)c(CCc3nn(-c4cccc(C(F)(F)F)c4)cc3-c3ccccc3)n2)c1
InChIInChI=1S/C34H24F3N5/c1-38-27-15-9-17-29(21-27)42-23-31(25-12-6-3-7-13-25)33(40-42)19-18-32-30(24-10-4-2-5-11-24)22-41(39-32)28-16-8-14-26(20-28)34(35,36)37/h2-17,20-23H,18-19H2
InChIKeyNGOBZQAXNNXEAS-UHFFFAOYSA-N
XLogP8.75
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole?
The IUPAC name of 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole (CID 59645698) is 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole.
What is the SMILES notation for 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole?
The canonical SMILES for 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole is [C-]#[N+]c1cccc(-n2cc(-c3ccccc3)c(CCc3nn(-c4cccc(C(F)(F)F)c4)cc3-c3ccccc3)n2)c1.
What is the InChIKey of 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole?
The InChIKey is NGOBZQAXNNXEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N5/c1-38-27-15-9-17-29(21-27)42-23-31(25-12-6-3-7-13-25)33(40-42)19-18-32-30(24-10-4-2-5-11-24)22-41(39-32)28-16-8-14-26(20-28)34(35,36)37/h2-17,20-23H,18-19H2.
What are the key properties of 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole?
1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole has a molecular weight of 559.60 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanophenyl)-4-phenyl-3-[2-[4-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]pyrazole is sourced from PubChem (CID 59645698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).