[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C19H21ClFN3O4 — CID 8952965

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C19H21ClFN3O4/c1-12-16(18(20)24(23-12)15-6-4-14(21)5-7-15)8-9-17(25)28-13(2)19(26)22-10-11-27-3/h4-9,13H,10-11H2,1-3H3,(H,22,26)/b9-8+/t13-/m0/s1
InChIKeyGSTNAGPVPQQKFO-XEHSLEBBSA-N
MW409.85 g/mol
LogP2.68
Rot. Bonds8

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 8952965) has the molecular formula C19H21ClFN3O4 and a molecular weight of 409.85 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID8952965
Molecular FormulaC19H21ClFN3O4
Molecular Weight409.85 g/mol
Exact Mass409.12
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C19H21ClFN3O4/c1-12-16(18(20)24(23-12)15-6-4-14(21)5-7-15)8-9-17(25)28-13(2)19(26)22-10-11-27-3/h4-9,13H,10-11H2,1-3H3,(H,22,26)/b9-8+/t13-/m0/s1
InChIKeyGSTNAGPVPQQKFO-XEHSLEBBSA-N
XLogP2.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55366119
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
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propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55422290
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6892970
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
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[1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
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[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 8952965) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is COCCNC(=O)[C@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is GSTNAGPVPQQKFO-XEHSLEBBSA-N. The full InChI is InChI=1S/C19H21ClFN3O4/c1-12-16(18(20)24(23-12)15-6-4-14(21)5-7-15)8-9-17(25)28-13(2)19(26)22-10-11-27-3/h4-9,13H,10-11H2,1-3H3,(H,22,26)/b9-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 409.85 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8952965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).