phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate

C11H12N4O2 — CID 151516178

IUPACphenyl 3,5-diamino-1-methylpyrazole-4-carboxylate
SMILESCn1nc(N)c(C(=O)Oc2ccccc2)c1N
InChIInChI=1S/C11H12N4O2/c1-15-10(13)8(9(12)14-15)11(16)17-7-5-3-2-4-6-7/h2-6H,13H2,1H3,(H2,12,14)
InChIKeyPTMXEVZRBDEJLN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.80
Rot. Bonds2

About phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate

phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate (PubChem CID 151516178) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3,5-diamino-1-methylpyrazole-4-carboxylate
PubChem CID151516178
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namephenyl 3,5-diamino-1-methylpyrazole-4-carboxylate
SMILESCn1nc(N)c(C(=O)Oc2ccccc2)c1N
InChIInChI=1S/C11H12N4O2/c1-15-10(13)8(9(12)14-15)11(16)17-7-5-3-2-4-6-7/h2-6H,13H2,1H3,(H2,12,14)
InChIKeyPTMXEVZRBDEJLN-UHFFFAOYSA-N
XLogP0.80
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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phenyl 1-methylpyrrole-2-carboxylate
CID 15354293
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
CID 154425168
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 3,4-diaminobenzoate
CID 22184045
phenyl 2-(methoxymethyl)-3-methylimidazole-4-carboxylate
CID 58592603

Frequently Asked Questions

What is the IUPAC name of phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate?
The IUPAC name of phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate (CID 151516178) is phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate is Cn1nc(N)c(C(=O)Oc2ccccc2)c1N.
What is the InChIKey of phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate?
The InChIKey is PTMXEVZRBDEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-15-10(13)8(9(12)14-15)11(16)17-7-5-3-2-4-6-7/h2-6H,13H2,1H3,(H2,12,14).
What are the key properties of phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate?
phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,5-diamino-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 151516178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).