(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide

C20H15ClN4O — CID 1004705

IUPAC(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-18-8-6-15(7-9-18)19-17(13-24-25-19)10-16(11-22)20(26)23-12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,23,26)(H,24,25)/b16-10+
InChIKeyFRLJNOCSPOFVBP-MHWRWJLKSA-N
MW362.82 g/mol
LogP3.95
Rot. Bonds5

About (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 1004705) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID1004705
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-18-8-6-15(7-9-18)19-17(13-24-25-19)10-16(11-22)20(26)23-12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,23,26)(H,24,25)/b16-10+
InChIKeyFRLJNOCSPOFVBP-MHWRWJLKSA-N
XLogP3.95
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 1004705) is (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is FRLJNOCSPOFVBP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15ClN4O/c21-18-8-6-15(7-9-18)19-17(13-24-25-19)10-16(11-22)20(26)23-12-14-4-2-1-3-5-14/h1-10,13H,12H2,(H,23,26)(H,24,25)/b16-10+.
What are the key properties of (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 362.82 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 1004705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).