ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen

C6H10N2O2 — CID 164534260

IUPACethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cn[nH]c1.[H][H]
InChIInChI=1S/C6H8N2O2.H2/c1-2-10-6(9)5-3-7-8-4-5;/h3-4H,2H2,1H3,(H,7,8);1H
InChIKeyXZAAPZOVTVEEPD-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.83
Rot. Bonds2

About ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen

ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen (PubChem CID 164534260) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
PubChem CID164534260
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Nameethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cn[nH]c1.[H][H]
InChIInChI=1S/C6H8N2O2.H2/c1-2-10-6(9)5-3-7-8-4-5;/h3-4H,2H2,1H3,(H,7,8);1H
InChIKeyXZAAPZOVTVEEPD-UHFFFAOYSA-N
XLogP0.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1H-pyrazole-4-carboxylate
CID 171406382
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
2,2-diaminoethyl 1H-pyrazole-4-carboxylate
CID 153327676
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
[(1S,3R)-3-ethylcyclopentyl] 1H-pyrazole-4-carboxylate
CID 97304354
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
ethyl 2-(1H-pyrazol-4-yl)acetate
CID 20555345

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen (CID 164534260) is ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen is CCOC(=O)c1cn[nH]c1.[H][H].
What is the InChIKey of ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen?
The InChIKey is XZAAPZOVTVEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.H2/c1-2-10-6(9)5-3-7-8-4-5;/h3-4H,2H2,1H3,(H,7,8);1H.
What are the key properties of ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen?
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen has a molecular weight of 142.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen is sourced from PubChem (CID 164534260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).