ethyl 3,5-diamino-1H-pyrazole-4-carboxylate

C6H10N4O2 — CID 4126248

IUPACethyl 3,5-diamino-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1N
InChIInChI=1S/C6H10N4O2/c1-2-12-6(11)3-4(7)9-10-5(3)8/h2H2,1H3,(H5,7,8,9,10)
InChIKeyHRAWNPOJGRIJSB-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.25
Rot. Bonds2

About ethyl 3,5-diamino-1H-pyrazole-4-carboxylate

ethyl 3,5-diamino-1H-pyrazole-4-carboxylate (PubChem CID 4126248) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 3,5-diamino-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-diamino-1H-pyrazole-4-carboxylate
PubChem CID4126248
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Nameethyl 3,5-diamino-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1N
InChIInChI=1S/C6H10N4O2/c1-2-12-6(11)3-4(7)9-10-5(3)8/h2H2,1H3,(H5,7,8,9,10)
InChIKeyHRAWNPOJGRIJSB-UHFFFAOYSA-N
XLogP-0.25
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 5-amino-3-(ethylamino)-1H-pyrazole-4-carboxylate
CID 102534352
CID 89121667
CID 89121667
ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2315464
ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
CID 88691666
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
CID 165455578
methyl 5-amino-3-(diethylamino)-1H-pyrazole-4-carboxylate
CID 102808371
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 3-amino-4-cyclobutyl-1H-pyrazole-5-carboxylate
CID 105462820
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-diamino-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-diamino-1H-pyrazole-4-carboxylate (CID 4126248) is ethyl 3,5-diamino-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-diamino-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-diamino-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(N)n[nH]c1N.
What is the InChIKey of ethyl 3,5-diamino-1H-pyrazole-4-carboxylate?
The InChIKey is HRAWNPOJGRIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-12-6(11)3-4(7)9-10-5(3)8/h2H2,1H3,(H5,7,8,9,10).
What are the key properties of ethyl 3,5-diamino-1H-pyrazole-4-carboxylate?
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diamino-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 4126248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).