butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C12H17ClN2O2 — CID 112725037

IUPACbutyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-4-5-8-17-11(16)7-6-10-9(2)14-15(3)12(10)13/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyCPEBFVTUMUAEPF-VOTSOKGWSA-N
MW256.73 g/mol
LogP2.74
Rot. Bonds5

About butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 112725037) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID112725037
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namebutyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H17ClN2O2/c1-4-5-8-17-11(16)7-6-10-9(2)14-15(3)12(10)13/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyCPEBFVTUMUAEPF-VOTSOKGWSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]oxypropyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694122
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
[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-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978812
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-hydroxypropyl)-N-methylprop-2-enamide
CID 114230633
methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-propylamino]acetic acid
CID 61008772
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46545064
butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate
CID 46704351
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 112725037) is butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is CPEBFVTUMUAEPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-5-8-17-11(16)7-6-10-9(2)14-15(3)12(10)13/h6-7H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 256.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 112725037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).