[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate

C25H27N3O3 — CID 8913846

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCNC(=O)[C@@H](C)OC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-4-26-25(30)19(3)31-23(29)15-14-22-17-28(16-20-12-10-18(2)11-13-20)27-24(22)21-8-6-5-7-9-21/h5-15,17,19H,4,16H2,1-3H3,(H,26,30)/b15-14+/t19-/m1/s1
InChIKeyFJPYUWAIXGJLPM-JUWJPQTCSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds8

About [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 8913846) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID8913846
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCNC(=O)[C@@H](C)OC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-4-26-25(30)19(3)31-23(29)15-14-22-17-28(16-20-12-10-18(2)11-13-20)27-24(22)21-8-6-5-7-9-21/h5-15,17,19H,4,16H2,1-3H3,(H,26,30)/b15-14+/t19-/m1/s1
InChIKeyFJPYUWAIXGJLPM-JUWJPQTCSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
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

(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8675412
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 55418096
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
2-[4-[(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 98715989
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate (CID 8913846) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate is CCNC(=O)[C@@H](C)OC(=O)/C=C/c1cn(Cc2ccc(C)cc2)nc1-c1ccccc1.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is FJPYUWAIXGJLPM-JUWJPQTCSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-26-25(30)19(3)31-23(29)15-14-22-17-28(16-20-12-10-18(2)11-13-20)27-24(22)21-8-6-5-7-9-21/h5-15,17,19H,4,16H2,1-3H3,(H,26,30)/b15-14+/t19-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8913846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).