(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C17H16N4O2 — CID 840906

IUPAC(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-6-2-11(3-7-15)16-13(10-19-21-16)8-12(9-18)17(22)20-14-4-5-14/h2-3,6-8,10,14H,4-5H2,1H3,(H,19,21)(H,20,22)/b12-8+
InChIKeySFWIDQRQRQQCCD-XYOKQWHBSA-N
MW308.34 g/mol
LogP2.27
Rot. Bonds5

About (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 840906) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID840906
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-6-2-11(3-7-15)16-13(10-19-21-16)8-12(9-18)17(22)20-14-4-5-14/h2-3,6-8,10,14H,4-5H2,1H3,(H,19,21)(H,20,22)/b12-8+
InChIKeySFWIDQRQRQQCCD-XYOKQWHBSA-N
XLogP2.27
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 840906) is (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CC2)cc1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is SFWIDQRQRQQCCD-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-15-6-2-11(3-7-15)16-13(10-19-21-16)8-12(9-18)17(22)20-14-4-5-14/h2-3,6-8,10,14H,4-5H2,1H3,(H,19,21)(H,20,22)/b12-8+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 840906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).