methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate

C14H10N4O2 — CID 162671337

IUPACmethyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
SMILESC#Cc1ccc(-n2nc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C14H10N4O2/c1-3-9-4-6-10(7-5-9)18-13(14(19)20-2)12(16)11(8-15)17-18/h1,4-7H,16H2,2H3
InChIKeyUFTGVONMQGFJLN-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.09
Rot. Bonds2

About methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate

methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate (PubChem CID 162671337) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
PubChem CID162671337
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Namemethyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
SMILESC#Cc1ccc(-n2nc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C14H10N4O2/c1-3-9-4-6-10(7-5-9)18-13(14(19)20-2)12(16)11(8-15)17-18/h1,4-7H,16H2,2H3
InChIKeyUFTGVONMQGFJLN-UHFFFAOYSA-N
XLogP1.09
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-cyano-1-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazole-5-carboxylate
CID 162659303
methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
CID 164784409
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
methyl 4-ethynylbenzoate
CID 640163
methyl 4-amino-2-cyanopyridine-3-carboxylate
CID 130935671
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(4-cyanophenyl)-3-morpholin-4-ylpyrazole-5-carboxylate
CID 164784414
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate (CID 162671337) is methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate is C#Cc1ccc(-n2nc(C#N)c(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate?
The InChIKey is UFTGVONMQGFJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-3-9-4-6-10(7-5-9)18-13(14(19)20-2)12(16)11(8-15)17-18/h1,4-7H,16H2,2H3.
What are the key properties of methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate?
methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162671337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).