(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide

C23H24ClN3O3 — CID 26734762

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c(OC)c1
InChIInChI=1S/C23H24ClN3O3/c1-15-5-7-17(8-6-15)14-27-23(24)19(16(2)26-27)10-12-22(28)25-20-11-9-18(29-3)13-21(20)30-4/h5-13H,14H2,1-4H3,(H,25,28)/b12-10+
InChIKeyDWDOOKQAKBTSLF-ZRDIBKRKSA-N
MW425.92 g/mol
LogP4.87
Rot. Bonds7

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 26734762) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID26734762
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c(OC)c1
InChIInChI=1S/C23H24ClN3O3/c1-15-5-7-17(8-6-15)14-27-23(24)19(16(2)26-27)10-12-22(28)25-20-11-9-18(29-3)13-21(20)30-4/h5-13H,14H2,1-4H3,(H,25,28)/b12-10+
InChIKeyDWDOOKQAKBTSLF-ZRDIBKRKSA-N
XLogP4.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.87
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)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-N-(2,4-dimethoxyphenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552012
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19337875
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316410
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide (CID 26734762) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c(OC)c1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DWDOOKQAKBTSLF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-5-7-17(8-6-15)14-27-23(24)19(16(2)26-27)10-12-22(28)25-20-11-9-18(29-3)13-21(20)30-4/h5-13H,14H2,1-4H3,(H,25,28)/b12-10+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26734762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).