(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C22H22ClN3O — CID 19403094

IUPAC(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN3O/c1-16(2)19-9-6-17(7-10-19)8-11-22(27)24-21-12-13-26(25-21)15-18-4-3-5-20(23)14-18/h3-14,16H,15H2,1-2H3,(H,24,25,27)/b11-8+
InChIKeyHTGAOEPSSPBHHQ-DHZHZOJOSA-N
MW379.89 g/mol
LogP5.36
Rot. Bonds6

About (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 19403094) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID19403094
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H22ClN3O/c1-16(2)19-9-6-17(7-10-19)8-11-22(27)24-21-12-13-26(25-21)15-18-4-3-5-20(23)14-18/h3-14,16H,15H2,1-2H3,(H,24,25,27)/b11-8+
InChIKeyHTGAOEPSSPBHHQ-DHZHZOJOSA-N
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.36
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-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188
(E)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19394828
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19403120
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19403070
(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
CID 51118233
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19339410
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524979
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403078
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
(E)-N-(3-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6161453
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 19403094) is (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HTGAOEPSSPBHHQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-16(2)19-9-6-17(7-10-19)8-11-22(27)24-21-12-13-26(25-21)15-18-4-3-5-20(23)14-18/h3-14,16H,15H2,1-2H3,(H,24,25,27)/b11-8+.
What are the key properties of (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 19403094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).