3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

C20H22ClN5O — CID 78772195

IUPAC3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C20H22ClN5O/c1-14(2)26-18(11-12-22-26)23-19(27)10-9-17-15(3)24-25(20(17)21)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,27)
InChIKeySJPJOUPUMLEGQL-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.32
Rot. Bonds6

About 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (PubChem CID 78772195) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
PubChem CID78772195
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C20H22ClN5O/c1-14(2)26-18(11-12-22-26)23-19(27)10-9-17-15(3)24-25(20(17)21)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,27)
InChIKeySJPJOUPUMLEGQL-UHFFFAOYSA-N
XLogP4.32
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16551243
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778
[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937229
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 78846173
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (CID 78772195) is 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)Nc1ccnn1C(C)C.
What is the InChIKey of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The InChIKey is SJPJOUPUMLEGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-14(2)26-18(11-12-22-26)23-19(27)10-9-17-15(3)24-25(20(17)21)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,27).
What are the key properties of 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 78772195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).