[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C21H23FN4O4 — CID 55458713

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C21H23FN4O4/c1-12-18(13(2)26(25-12)17-8-4-15(22)5-9-17)10-11-19(27)30-14(3)20(28)24-21(29)23-16-6-7-16/h4-5,8-11,14,16H,6-7H2,1-3H3,(H2,23,24,28,29)/b11-10+
InChIKeyTTZQLILPLKCYAR-ZHACJKMWSA-N
MW414.44 g/mol
LogP2.56
Rot. Bonds6

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 55458713) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID55458713
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C21H23FN4O4/c1-12-18(13(2)26(25-12)17-8-4-15(22)5-9-17)10-11-19(27)30-14(3)20(28)24-21(29)23-16-6-7-16/h4-5,8-11,14,16H,6-7H2,1-3H3,(H2,23,24,28,29)/b11-10+
InChIKeyTTZQLILPLKCYAR-ZHACJKMWSA-N
XLogP2.56
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.56
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

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55422290
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
[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-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40987317
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55523776
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881477
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881465
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 8952965
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2493514

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 55458713) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is TTZQLILPLKCYAR-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-12-18(13(2)26(25-12)17-8-4-15(22)5-9-17)10-11-19(27)30-14(3)20(28)24-21(29)23-16-6-7-16/h4-5,8-11,14,16H,6-7H2,1-3H3,(H2,23,24,28,29)/b11-10+.
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 414.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).