N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C22H22N6O2S — CID 71793361

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)cnn1-c1ccccc1
InChIInChI=1S/C22H22N6O2S/c1-15-18(14-24-28(15)17-6-3-2-4-7-17)21(29)23-11-12-26-22(30)27(16-9-10-16)20(25-26)19-8-5-13-31-19/h2-8,13-14,16H,9-12H2,1H3,(H,23,29)
InChIKeyWYIHMYRWUWAKOM-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 71793361) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID71793361
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)cnn1-c1ccccc1
InChIInChI=1S/C22H22N6O2S/c1-15-18(14-24-28(15)17-6-3-2-4-7-17)21(29)23-11-12-26-22(30)27(16-9-10-16)20(25-26)19-8-5-13-31-19/h2-8,13-14,16H,9-12H2,1H3,(H,23,29)
InChIKeyWYIHMYRWUWAKOM-UHFFFAOYSA-N
XLogP3.03
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 71793361) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)NCCn2nc(-c3cccs3)n(C3CC3)c2=O)cnn1-c1ccccc1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is WYIHMYRWUWAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-15-18(14-24-28(15)17-6-3-2-4-7-17)21(29)23-11-12-26-22(30)27(16-9-10-16)20(25-26)19-8-5-13-31-19/h2-8,13-14,16H,9-12H2,1H3,(H,23,29).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 71793361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).