[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C15H21ClN4O4 — CID 7978786

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)NC(=O)NC)c1Cl
InChIInChI=1S/C15H21ClN4O4/c1-4-5-8-20-14(16)11(10(2)19-20)6-7-13(22)24-9-12(21)18-15(23)17-3/h6-7H,4-5,8-9H2,1-3H3,(H2,17,18,21,23)/b7-6+
InChIKeyONUBYOULCDNQBS-VOTSOKGWSA-N
MW356.81 g/mol
LogP1.66
Rot. Bonds7

About [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 7978786) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID7978786
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)NC(=O)NC)c1Cl
InChIInChI=1S/C15H21ClN4O4/c1-4-5-8-20-14(16)11(10(2)19-20)6-7-13(22)24-9-12(21)18-15(23)17-3/h6-7H,4-5,8-9H2,1-3H3,(H2,17,18,21,23)/b7-6+
InChIKeyONUBYOULCDNQBS-VOTSOKGWSA-N
XLogP1.66
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.66
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-(methylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978780
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4841533
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 7978786) is [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is CCCCn1nc(C)c(/C=C/C(=O)OCC(=O)NC(=O)NC)c1Cl.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is ONUBYOULCDNQBS-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21ClN4O4/c1-4-5-8-20-14(16)11(10(2)19-20)6-7-13(22)24-9-12(21)18-15(23)17-3/h6-7H,4-5,8-9H2,1-3H3,(H2,17,18,21,23)/b7-6+.
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 356.81 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).