methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate

C10H11N3O2 — CID 840746

IUPACmethyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cn(C)nc1C
InChIInChI=1S/C10H11N3O2/c1-7-9(6-13(2)12-7)4-8(5-11)10(14)15-3/h4,6H,1-3H3/b8-4-
InChIKeyGQHNLDZRQXFNQX-YWEYNIOJSA-N
MW205.22 g/mol
LogP0.81
Rot. Bonds2

About methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate

methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 840746) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID840746
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cn(C)nc1C
InChIInChI=1S/C10H11N3O2/c1-7-9(6-13(2)12-7)4-8(5-11)10(14)15-3/h4,6H,1-3H3/b8-4-
InChIKeyGQHNLDZRQXFNQX-YWEYNIOJSA-N
XLogP0.81
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 840773
(2E)-3-(1,3-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 6282957
3-(1,5-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 5374061
3-(1,5-Dimethylpyrazol-4-yl)prop-2-enoic acid
CID 597172
ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2316455
ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 168800455
tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 172536412
ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
CID 176906523
(2E)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 5374719
beta-(1-Methyl-5-cyano-4-pyrazolyl)acrylic acid
CID 910130
(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
CID 19622874
(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid
CID 19622875

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 840746) is methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate is COC(=O)/C(C#N)=C\c1cn(C)nc1C.
What is the InChIKey of methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GQHNLDZRQXFNQX-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-9(6-13(2)12-7)4-8(5-11)10(14)15-3/h4,6H,1-3H3/b8-4-.
What are the key properties of methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate?
methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 205.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 840746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).