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

C23H21N5O2S — CID 136605331

IUPAC(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H21N5O2S/c1-3-17-15(2)24-23(26-22(17)30)28-20(14-18(27-28)19-10-7-13-31-19)25-21(29)12-11-16-8-5-4-6-9-16/h4-14H,3H2,1-2H3,(H,25,29)(H,24,26,30)/b12-11-
InChIKeyFTCLYBUOFZFOLX-QXMHVHEDSA-N
MW431.52 g/mol
LogP4.21
Rot. Bonds6

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

(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide (PubChem CID 136605331) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
PubChem CID136605331
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
SMILESCCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)[nH]c1=O
InChIInChI=1S/C23H21N5O2S/c1-3-17-15(2)24-23(26-22(17)30)28-20(14-18(27-28)19-10-7-13-31-19)25-21(29)12-11-16-8-5-4-6-9-16/h4-14H,3H2,1-2H3,(H,25,29)(H,24,26,30)/b12-11-
InChIKeyFTCLYBUOFZFOLX-QXMHVHEDSA-N
XLogP4.21
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 ≤ 54.21
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

(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
CID 136605560
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-thiophen-2-ylacetamide
CID 136605362
(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605753
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-methoxyphenoxy)acetamide
CID 136605341
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 136605353
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605545
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]-3,5-dimethylbenzamide
CID 136605570
N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-3-nitrobenzamide
CID 136605318
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]furan-2-carboxamide
CID 135912517
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-phenylphenyl)acetamide
CID 137037525

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The IUPAC name of (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) is (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide is CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccccc2)[nH]c1=O.
What is the InChIKey of (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
The InChIKey is FTCLYBUOFZFOLX-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-17-15(2)24-23(26-22(17)30)28-20(14-18(27-28)19-10-7-13-31-19)25-21(29)12-11-16-8-5-4-6-9-16/h4-14H,3H2,1-2H3,(H,25,29)(H,24,26,30)/b12-11-.
What are the key properties of (Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide?
(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide has a molecular weight of 431.52 g/mol, XLogP of 4.21, 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-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 136605331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).