N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

C22H21FN4O — CID 134005322

IUPACN-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NC(C)c2ccc(C#N)cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c1-14(2)21-20(13-25-27(21)19-10-8-18(23)9-11-19)22(28)26-15(3)17-6-4-16(12-24)5-7-17/h4-11,13-15H,1-3H3,(H,26,28)
InChIKeyTVQZEBGBANYJNX-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.50
Rot. Bonds5

About N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 134005322) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID134005322
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NC(C)c2ccc(C#N)cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O/c1-14(2)21-20(13-25-27(21)19-10-8-18(23)9-11-19)22(28)26-15(3)17-6-4-16(12-24)5-7-17/h4-11,13-15H,1-3H3,(H,26,28)
InChIKeyTVQZEBGBANYJNX-UHFFFAOYSA-N
XLogP4.50
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 134005322) is N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NC(C)c2ccc(C#N)cc2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is TVQZEBGBANYJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-14(2)21-20(13-25-27(21)19-10-8-18(23)9-11-19)22(28)26-15(3)17-6-4-16(12-24)5-7-17/h4-11,13-15H,1-3H3,(H,26,28).
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 134005322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).