methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate

C14H12N4O2 — CID 169479734

IUPACmethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C14H12N4O2/c1-20-13(19)7-4-10-2-5-12(6-3-10)18-14(16)11(8-15)9-17-18/h2-7,9H,16H2,1H3
InChIKeyFKNHHAATVJHXEX-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate

methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 169479734) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
PubChem CID169479734
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C14H12N4O2/c1-20-13(19)7-4-10-2-5-12(6-3-10)18-14(16)11(8-15)9-17-18/h2-7,9H,16H2,1H3
InChIKeyFKNHHAATVJHXEX-UHFFFAOYSA-N
XLogP1.51
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169481120
N-[3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enyl]acetamide
CID 169466440
4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enamide
CID 170798893
tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
CID 170491449
5-amino-1-[4-(3-aminoprop-1-enyl)phenyl]pyrazole-4-carbonitrile
CID 169464456
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2-(2-methylpropoxy)propanamide
CID 51088181
(2R)-N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2-ethoxybutanamide
CID 94667597
[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate
CID 121005973
methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate
CID 163576965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate (CID 169479734) is methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1.
What is the InChIKey of methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is FKNHHAATVJHXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-20-13(19)7-4-10-2-5-12(6-3-10)18-14(16)11(8-15)9-17-18/h2-7,9H,16H2,1H3.
What are the key properties of methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 268.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 169479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).