propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate

C14H14N4O2 — CID 75416841

IUPACpropan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C14H14N4O2/c1-9(2)20-14(19)10-3-5-12(6-4-10)18-13(16)11(7-15)8-17-18/h3-6,8-9H,16H2,1-2H3
InChIKeyHDCHFETVPOTTDV-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.89
Rot. Bonds3

About propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate

propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate (PubChem CID 75416841) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
PubChem CID75416841
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Namepropan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C14H14N4O2/c1-9(2)20-14(19)10-3-5-12(6-4-10)18-13(16)11(7-15)8-17-18/h3-6,8-9H,16H2,1-2H3
InChIKeyHDCHFETVPOTTDV-UHFFFAOYSA-N
XLogP1.89
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169479734
4-(5-amino-4-cyanopyrazol-1-yl)-N-[(2S)-2-phenylpropyl]benzamide
CID 95146500
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873
ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169481120
N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2-(2-methylpropoxy)propanamide
CID 51088181
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 95636339
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 56795462
4-(5-amino-4-cyanopyrazol-1-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 95168441
4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enamide
CID 170798893
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The IUPAC name of propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate (CID 75416841) is propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate is CC(C)OC(=O)c1ccc(-n2ncc(C#N)c2N)cc1.
What is the InChIKey of propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate?
The InChIKey is HDCHFETVPOTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9(2)20-14(19)10-3-5-12(6-4-10)18-13(16)11(7-15)8-17-18/h3-6,8-9H,16H2,1-2H3.
What are the key properties of propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate?
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate has a molecular weight of 270.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate is sourced from PubChem (CID 75416841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).