1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H15F4N5O2 — CID 118356168

IUPAC1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1
InChIInChI=1S/C26H15F4N5O2/c27-20-8-7-18(24(36)17-5-1-3-15(9-17)13-31)11-21(20)33-25(37)22-12-23(26(28,29)30)34-35(22)19-6-2-4-16(10-19)14-32/h1-12,24,36H,(H,33,37)
InChIKeyVSDAMAHNNIMSQN-UHFFFAOYSA-N
MW505.43 g/mol
LogP5.11
Rot. Bonds5

About 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356168) has the molecular formula C26H15F4N5O2 and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356168
Molecular FormulaC26H15F4N5O2
Molecular Weight505.43 g/mol
Exact Mass505.12
IUPAC Name1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1
InChIInChI=1S/C26H15F4N5O2/c27-20-8-7-18(24(36)17-5-1-3-15(9-17)13-31)11-21(20)33-25(37)22-12-23(26(28,29)30)34-35(22)19-6-2-4-16(10-19)14-32/h1-12,24,36H,(H,33,37)
InChIKeyVSDAMAHNNIMSQN-UHFFFAOYSA-N
XLogP5.11
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356168) is 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VSDAMAHNNIMSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F4N5O2/c27-20-8-7-18(24(36)17-5-1-3-15(9-17)13-31)11-21(20)33-25(37)22-12-23(26(28,29)30)34-35(22)19-6-2-4-16(10-19)14-32/h1-12,24,36H,(H,33,37).
What are the key properties of 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).