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

C16H22ClN3O3 — CID 7978812

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)NC2CC2)c1Cl
InChIInChI=1S/C16H22ClN3O3/c1-3-4-9-20-16(17)13(11(2)19-20)7-8-15(22)23-10-14(21)18-12-5-6-12/h7-8,12H,3-6,9-10H2,1-2H3,(H,18,21)/b8-7+
InChIKeyGHWNTLTXUBLOOJ-BQYQJAHWSA-N
MW339.82 g/mol
LogP2.48
Rot. Bonds8

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 7978812) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID7978812
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCCCCn1nc(C)c(/C=C/C(=O)OCC(=O)NC2CC2)c1Cl
InChIInChI=1S/C16H22ClN3O3/c1-3-4-9-20-16(17)13(11(2)19-20)7-8-15(22)23-10-14(21)18-12-5-6-12/h7-8,12H,3-6,9-10H2,1-2H3,(H,18,21)/b8-7+
InChIKeyGHWNTLTXUBLOOJ-BQYQJAHWSA-N
XLogP2.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978786
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 36842556
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(2-methylpropyl)oxan-4-yl]prop-2-enamide
CID 91943983
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 112725037
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591618
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978503

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 7978812) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-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)NC2CC2)c1Cl.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GHWNTLTXUBLOOJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-3-4-9-20-16(17)13(11(2)19-20)7-8-15(22)23-10-14(21)18-12-5-6-12/h7-8,12H,3-6,9-10H2,1-2H3,(H,18,21)/b8-7+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 339.82 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7978812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).