3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide

C20H16ClN3O3 — CID 74640560

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN3O3/c21-16-5-1-15(2-6-16)11-24-12-17(10-22-24)23-20(25)8-4-14-3-7-18-19(9-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,25)
InChIKeyRGBOGPUZLJZVFX-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.97
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 74640560) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID74640560
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN3O3/c21-16-5-1-15(2-6-16)11-24-12-17(10-22-24)23-20(25)8-4-14-3-7-18-19(9-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,25)
InChIKeyRGBOGPUZLJZVFX-UHFFFAOYSA-N
XLogP3.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.97
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-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1320891
(E)-3-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrazol-3-yl)prop-2-enamide
CID 51118233
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188
(Z)-N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 66928566
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19483755
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 122298583
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 74640560) is 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is RGBOGPUZLJZVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-5-1-15(2-6-16)11-24-12-17(10-22-24)23-20(25)8-4-14-3-7-18-19(9-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 381.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 74640560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).