methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

C10H10ClN3O2 — CID 75854999

IUPACmethyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cnn(CCCl)c1
InChIInChI=1S/C10H10ClN3O2/c1-16-10(15)9(5-12)4-8-6-13-14(7-8)3-2-11/h4,6-7H,2-3H2,1H3
InChIKeyWUQDPBQFBMJIIU-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 75854999) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID75854999
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Namemethyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cnn(CCCl)c1
InChIInChI=1S/C10H10ClN3O2/c1-16-10(15)9(5-12)4-8-6-13-14(7-8)3-2-11/h4,6-7H,2-3H2,1H3
InChIKeyWUQDPBQFBMJIIU-UHFFFAOYSA-N
XLogP1.20
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 75855044
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 75978242
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
methyl (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 122525928
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542355
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (CID 75854999) is methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1cnn(CCCl)c1.
What is the InChIKey of methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is WUQDPBQFBMJIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-16-10(15)9(5-12)4-8-6-13-14(7-8)3-2-11/h4,6-7H,2-3H2,1H3.
What are the key properties of methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 239.66 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 75854999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).