(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide

C17H17N5O2 — CID 98505051

IUPAC(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide
SMILESCc1nn(C)c(C)c1/C=C\C(=O)[C@@H](C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C17H17N5O2/c1-11-13(12(2)22(3)21-11)7-8-15(23)14(10-18)17(24)20-16-6-4-5-9-19-16/h4-9,14H,1-3H3,(H,19,20,24)/b8-7-/t14-/m1/s1
InChIKeyVALDTBDYGOXQQC-WBTMPAOCSA-N
MW323.36 g/mol
LogP1.79
Rot. Bonds5

About (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide

(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide (PubChem CID 98505051) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide.

Molecular Properties

Compound Name(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide
PubChem CID98505051
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide
SMILESCc1nn(C)c(C)c1/C=C\C(=O)[C@@H](C#N)C(=O)Nc1ccccn1
InChIInChI=1S/C17H17N5O2/c1-11-13(12(2)22(3)21-11)7-8-15(23)14(10-18)17(24)20-16-6-4-5-9-19-16/h4-9,14H,1-3H3,(H,19,20,24)/b8-7-/t14-/m1/s1
InChIKeyVALDTBDYGOXQQC-WBTMPAOCSA-N
XLogP1.79
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide?
The IUPAC name of (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide (CID 98505051) is (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide.
What is the SMILES notation for (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide?
The canonical SMILES for (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide is Cc1nn(C)c(C)c1/C=C\C(=O)[C@@H](C#N)C(=O)Nc1ccccn1.
What is the InChIKey of (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide?
The InChIKey is VALDTBDYGOXQQC-WBTMPAOCSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11-13(12(2)22(3)21-11)7-8-15(23)14(10-18)17(24)20-16-6-4-5-9-19-16/h4-9,14H,1-3H3,(H,19,20,24)/b8-7-/t14-/m1/s1.
What are the key properties of (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide?
(Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide has a molecular weight of 323.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-cyano-3-oxo-N-pyridin-2-yl-5-(1,3,5-trimethylpyrazol-4-yl)pent-4-enamide is sourced from PubChem (CID 98505051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).