(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide

C23H21N5O2S — CID 136605560

IUPAC(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H21N5O2S/c1-3-8-21(29)25-20-14-18(19-11-7-12-31-19)27-28(20)23-24-15(2)17(22(30)26-23)13-16-9-5-4-6-10-16/h3-12,14H,13H2,1-2H3,(H,25,29)(H,24,26,30)/b8-3-
InChIKeyAAXDMYCBXPEVEE-BAQGIRSFSA-N
MW431.52 g/mol
LogP4.10
Rot. Bonds6

About (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide

(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide (PubChem CID 136605560) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
PubChem CID136605560
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H21N5O2S/c1-3-8-21(29)25-20-14-18(19-11-7-12-31-19)27-28(20)23-24-15(2)17(22(30)26-23)13-16-9-5-4-6-10-16/h3-12,14H,13H2,1-2H3,(H,25,29)(H,24,26,30)/b8-3-
InChIKeyAAXDMYCBXPEVEE-BAQGIRSFSA-N
XLogP4.10
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3,5-dimethylbenzamide
CID 136605570
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605545
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide
CID 137037525
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
CID 135912517
(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605331
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
CID 136605644
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 136605629
ethyl 4-[[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]amino]-4-oxobutanoate
CID 136605681
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide
CID 136605670
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 136605635
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide
CID 136605667
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-methoxybenzamide
CID 136605573

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The IUPAC name of (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide (CID 136605560) is (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide.
What is the SMILES notation for (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The canonical SMILES for (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide is C/C=C\C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The InChIKey is AAXDMYCBXPEVEE-BAQGIRSFSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-8-21(29)25-20-14-18(19-11-7-12-31-19)27-28(20)23-24-15(2)17(22(30)26-23)13-16-9-5-4-6-10-16/h3-12,14H,13H2,1-2H3,(H,25,29)(H,24,26,30)/b8-3-.
What are the key properties of (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide is sourced from PubChem (CID 136605560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).