[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C24H22ClFN4O4 — CID 29463473

IUPAC[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C24H22ClFN4O4/c1-15-18(16(2)30(29-15)13-17-7-3-4-8-19(17)25)11-12-23(32)34-14-22(31)28-24(33)27-21-10-6-5-9-20(21)26/h3-12H,13-14H2,1-2H3,(H2,27,28,31,33)/b12-11+
InChIKeyKHXFBRAJTWGGLO-VAWYXSNFSA-N
MW484.92 g/mol
LogP4.25
Rot. Bonds7

About [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 29463473) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID29463473
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)Nc1ccccc1F
InChIInChI=1S/C24H22ClFN4O4/c1-15-18(16(2)30(29-15)13-17-7-3-4-8-19(17)25)11-12-23(32)34-14-22(31)28-24(33)27-21-10-6-5-9-20(21)26/h3-12H,13-14H2,1-2H3,(H2,27,28,31,33)/b12-11+
InChIKeyKHXFBRAJTWGGLO-VAWYXSNFSA-N
XLogP4.25
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
[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-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
[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-[(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-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275
3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
CID 55768473
2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 71953387
2-pyrazol-1-ylethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55995145
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 3386038

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 29463473) is [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)Nc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is KHXFBRAJTWGGLO-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-15-18(16(2)30(29-15)13-17-7-3-4-8-19(17)25)11-12-23(32)34-14-22(31)28-24(33)27-21-10-6-5-9-20(21)26/h3-12H,13-14H2,1-2H3,(H2,27,28,31,33)/b12-11+.
What are the key properties of [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 484.92 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 29463473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).