N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide

C23H23N5O2S — CID 135881095

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C23H23N5O2S/c1-4-17(16-9-6-5-7-10-16)22(30)25-20-13-18(19-11-8-12-31-19)27-28(20)23-24-15(3)14(2)21(29)26-23/h5-13,17H,4H2,1-3H3,(H,25,30)(H,24,26,29)
InChIKeyKTPDEJDDWKDAOA-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.43
Rot. Bonds6

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide (PubChem CID 135881095) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
PubChem CID135881095
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C23H23N5O2S/c1-4-17(16-9-6-5-7-10-16)22(30)25-20-13-18(19-11-8-12-31-19)27-28(20)23-24-15(3)14(2)21(29)26-23/h5-13,17H,4H2,1-3H3,(H,25,30)(H,24,26,29)
InChIKeyKTPDEJDDWKDAOA-UHFFFAOYSA-N
XLogP4.43
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide (CID 135881095) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide is CCC(C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide?
The InChIKey is KTPDEJDDWKDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-4-17(16-9-6-5-7-10-16)22(30)25-20-13-18(19-11-8-12-31-19)27-28(20)23-24-15(3)14(2)21(29)26-23/h5-13,17H,4H2,1-3H3,(H,25,30)(H,24,26,29).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide has a molecular weight of 433.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide is sourced from PubChem (CID 135881095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).