ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate

C23H31N3O3 — CID 91641762

IUPACethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)C(C)C
InChIInChI=1S/C23H31N3O3/c1-7-29-23(28)15-25(16(2)3)22(27)13-12-21-18(5)24-26(19(21)6)14-20-10-8-17(4)9-11-20/h8-13,16H,7,14-15H2,1-6H3/b13-12+
InChIKeyPWGOJPCHOKSDQV-OUKQBFOZSA-N
MW397.52 g/mol
LogP3.67
Rot. Bonds8

About ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate

ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 91641762) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
PubChem CID91641762
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)C(C)C
InChIInChI=1S/C23H31N3O3/c1-7-29-23(28)15-25(16(2)3)22(27)13-12-21-18(5)24-26(19(21)6)14-20-10-8-17(4)9-11-20/h8-13,16H,7,14-15H2,1-6H3/b13-12+
InChIKeyPWGOJPCHOKSDQV-OUKQBFOZSA-N
XLogP3.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate
CID 78885234
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602628
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022184
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16560960
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate (CID 91641762) is ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is PWGOJPCHOKSDQV-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-7-29-23(28)15-25(16(2)3)22(27)13-12-21-18(5)24-26(19(21)6)14-20-10-8-17(4)9-11-20/h8-13,16H,7,14-15H2,1-6H3/b13-12+.
What are the key properties of ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 397.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 91641762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).