(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide

C15H17N5O2 — CID 135551806

IUPAC(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H17N5O2/c1-3-5-13(21)17-12-8-9(2)19-20(12)15-16-11-7-4-6-10(11)14(22)18-15/h3,5,8H,4,6-7H2,1-2H3,(H,17,21)(H,16,18,22)/b5-3+
InChIKeyIMCMGVBKOVCXSE-HWKANZROSA-N
MW299.33 g/mol
LogP1.27
Rot. Bonds3

About (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide

(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide (PubChem CID 135551806) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
PubChem CID135551806
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H17N5O2/c1-3-5-13(21)17-12-8-9(2)19-20(12)15-16-11-7-4-6-10(11)14(22)18-15/h3,5,8H,4,6-7H2,1-2H3,(H,17,21)(H,16,18,22)/b5-3+
InChIKeyIMCMGVBKOVCXSE-HWKANZROSA-N
XLogP1.27
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide?
The IUPAC name of (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide (CID 135551806) is (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide?
The canonical SMILES for (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide is C/C=C/C(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide?
The InChIKey is IMCMGVBKOVCXSE-HWKANZROSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-3-5-13(21)17-12-8-9(2)19-20(12)15-16-11-7-4-6-10(11)14(22)18-15/h3,5,8H,4,6-7H2,1-2H3,(H,17,21)(H,16,18,22)/b5-3+.
What are the key properties of (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide?
(E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide has a molecular weight of 299.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]but-2-enamide is sourced from PubChem (CID 135551806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).