[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C19H21ClN4O4 — CID 46791216

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OC(C)C(=O)NC(N)=O)c2Cl)cc1
InChIInChI=1S/C19H21ClN4O4/c1-11-4-6-14(7-5-11)10-24-17(20)15(12(2)23-24)8-9-16(25)28-13(3)18(26)22-19(21)27/h4-9,13H,10H2,1-3H3,(H3,21,22,26,27)/b9-8+
InChIKeyOATBFXVNYGBTHQ-CMDGGOBGSA-N
MW404.85 g/mol
LogP2.34
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 46791216) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID46791216
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OC(C)C(=O)NC(N)=O)c2Cl)cc1
InChIInChI=1S/C19H21ClN4O4/c1-11-4-6-14(7-5-11)10-24-17(20)15(12(2)23-24)8-9-16(25)28-13(3)18(26)22-19(21)27/h4-9,13H,10H2,1-3H3,(H3,21,22,26,27)/b9-8+
InChIKeyOATBFXVNYGBTHQ-CMDGGOBGSA-N
XLogP2.34
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.34
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

[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420515
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420722
[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 7898288
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16567213
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6175416
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987130

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 46791216) is [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OC(C)C(=O)NC(N)=O)c2Cl)cc1.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is OATBFXVNYGBTHQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-11-4-6-14(7-5-11)10-24-17(20)15(12(2)23-24)8-9-16(25)28-13(3)18(26)22-19(21)27/h4-9,13H,10H2,1-3H3,(H3,21,22,26,27)/b9-8+.
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 404.85 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 46791216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).