[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C19H15Cl3N4O4 — CID 16600969

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C19H15Cl3N4O4/c1-11-14(4-5-18(28)29-10-17(27)23-16-6-7-30-25-16)19(22)26(24-11)9-12-2-3-13(20)8-15(12)21/h2-8H,9-10H2,1H3,(H,23,25,27)/b5-4+
InChIKeyODPNVPDCOQAQCR-SNAWJCMRSA-N
MW469.71 g/mol
LogP4.38
Rot. Bonds7

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 16600969) has the molecular formula C19H15Cl3N4O4 and a molecular weight of 469.71 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID16600969
Molecular FormulaC19H15Cl3N4O4
Molecular Weight469.71 g/mol
Exact Mass468.02
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C19H15Cl3N4O4/c1-11-14(4-5-18(28)29-10-17(27)23-16-6-7-30-25-16)19(22)26(24-11)9-12-2-3-13(20)8-15(12)21/h2-8H,9-10H2,1H3,(H,23,25,27)/b5-4+
InChIKeyODPNVPDCOQAQCR-SNAWJCMRSA-N
XLogP4.38
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 16595484
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3260134
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4841533
[2-oxo-2-(pentan-2-ylamino)ethyl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 18292201
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316447

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 16600969) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ODPNVPDCOQAQCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H15Cl3N4O4/c1-11-14(4-5-18(28)29-10-17(27)23-16-6-7-30-25-16)19(22)26(24-11)9-12-2-3-13(20)8-15(12)21/h2-8H,9-10H2,1H3,(H,23,25,27)/b5-4+.
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 469.71 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16600969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).