[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C18H19ClN4O4 — CID 7557374

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H19ClN4O4/c1-3-9-20-18(26)21-14(24)11-27-17(25)15-12(2)22-23(16(15)19)10-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H2,20,21,24,26)
InChIKeyHCEHEPOQNRBBRV-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.06
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7557374) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7557374
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C18H19ClN4O4/c1-3-9-20-18(26)21-14(24)11-27-17(25)15-12(2)22-23(16(15)19)10-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H2,20,21,24,26)
InChIKeyHCEHEPOQNRBBRV-UHFFFAOYSA-N
XLogP2.06
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600692
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8845020
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
[2-oxo-2-(1-phenylbutylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55365796
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2484219
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2400002
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7557374) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is HCEHEPOQNRBBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-3-9-20-18(26)21-14(24)11-27-17(25)15-12(2)22-23(16(15)19)10-13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H2,20,21,24,26).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7557374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).