(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C17H20ClN3O — CID 19283339

IUPAC(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCCn2cc(Cl)cn2)cc1
InChIInChI=1S/C17H20ClN3O/c1-13(2)15-6-3-14(4-7-15)5-8-17(22)19-9-10-21-12-16(18)11-20-21/h3-8,11-13H,9-10H2,1-2H3,(H,19,22)/b8-5+
InChIKeyRRYDHEKWHZKFSB-VMPITWQZSA-N
MW317.82 g/mol
LogP3.49
Rot. Bonds6

About (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 19283339) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID19283339
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NCCn2cc(Cl)cn2)cc1
InChIInChI=1S/C17H20ClN3O/c1-13(2)15-6-3-14(4-7-15)5-8-17(22)19-9-10-21-12-16(18)11-20-21/h3-8,11-13H,9-10H2,1-2H3,(H,19,22)/b8-5+
InChIKeyRRYDHEKWHZKFSB-VMPITWQZSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19327964
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 113466047
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 19283339) is (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NCCn2cc(Cl)cn2)cc1.
What is the InChIKey of (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is RRYDHEKWHZKFSB-VMPITWQZSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-13(2)15-6-3-14(4-7-15)5-8-17(22)19-9-10-21-12-16(18)11-20-21/h3-8,11-13H,9-10H2,1-2H3,(H,19,22)/b8-5+.
What are the key properties of (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 317.82 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 19283339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).