(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H23Cl2N3O — CID 19339410

IUPAC(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H23Cl2N3O/c1-15(2)18-10-7-17(8-11-18)9-12-23(29)26-22-13-16(3)28(27-22)14-19-20(24)5-4-6-21(19)25/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b12-9+
InChIKeyFSBNRTUEQCUTRZ-FMIVXFBMSA-N
MW428.36 g/mol
LogP6.32
Rot. Bonds6

About (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 19339410) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID19339410
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H23Cl2N3O/c1-15(2)18-10-7-17(8-11-18)9-12-23(29)26-22-13-16(3)28(27-22)14-19-20(24)5-4-6-21(19)25/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b12-9+
InChIKeyFSBNRTUEQCUTRZ-FMIVXFBMSA-N
XLogP6.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 56.32
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-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19339409
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19335403
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19403094
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
N-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5059127
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19339600
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452
(Z)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92955062

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 19339410) is (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is FSBNRTUEQCUTRZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c1-15(2)18-10-7-17(8-11-18)9-12-23(29)26-22-13-16(3)28(27-22)14-19-20(24)5-4-6-21(19)25/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b12-9+.
What are the key properties of (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 428.36 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 19339410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).