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

C18H19N5O2S — CID 136605702

IUPAC(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-4-6-16(24)20-15-9-13(14-7-5-8-26-14)22-23(15)18-19-12(11(2)3)10-17(25)21-18/h4-11H,1-3H3,(H,20,24)(H,19,21,25)/b6-4-
InChIKeyVKIQLBQLLIFKCP-XQRVVYSFSA-N
MW369.45 g/mol
LogP3.32
Rot. Bonds5

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

(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide (PubChem CID 136605702) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
PubChem CID136605702
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
SMILESC/C=C\C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-4-6-16(24)20-15-9-13(14-7-5-8-26-14)22-23(15)18-19-12(11(2)3)10-17(25)21-18/h4-11H,1-3H3,(H,20,24)(H,19,21,25)/b6-4-
InChIKeyVKIQLBQLLIFKCP-XQRVVYSFSA-N
XLogP3.32
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.32
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-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605753
3,3-dimethyl-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605690
2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605735
2-iodo-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605734
N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-propylpentanamide
CID 136605692
3-fluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 135912522
N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-phenylbutanamide
CID 136605773
2,4-dimethoxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605722
4-(dimethylsulfamoyl)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605777
2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 136605757
(Z)-N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide
CID 136605560
2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]propanamide
CID 136605017

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The IUPAC name of (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide (CID 136605702) is (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide.
What is the SMILES notation for (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The canonical SMILES for (Z)-N-[1-(6-oxo-4-propan-2-yl-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)C)cc(=O)[nH]1.
What is the InChIKey of (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
The InChIKey is VKIQLBQLLIFKCP-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-4-6-16(24)20-15-9-13(14-7-5-8-26-14)22-23(15)18-19-12(11(2)3)10-17(25)21-18/h4-11H,1-3H3,(H,20,24)(H,19,21,25)/b6-4-.
What are the key properties of (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide?
(Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide has a molecular weight of 369.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]but-2-enamide is sourced from PubChem (CID 136605702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).