ethyl 1H-pyrazole-4-carboxylate

C6H7N2O2+ — CID 171406382

IUPACethyl 1H-pyrazole-4-carboxylate
SMILES[CH2+]COC(=O)c1cn[nH]c1
InChIInChI=1S/C6H6N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,1-2H2/p+1
InChIKeyGHXMNMODWAKVHW-UHFFFAOYSA-O
MW139.13 g/mol
LogP0.40
Rot. Bonds2

About ethyl 1H-pyrazole-4-carboxylate

ethyl 1H-pyrazole-4-carboxylate (PubChem CID 171406382) has the molecular formula C6H7N2O2+ and a molecular weight of 139.13 g/mol. Its IUPAC name is ethyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1H-pyrazole-4-carboxylate
PubChem CID171406382
Molecular FormulaC6H7N2O2+
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Nameethyl 1H-pyrazole-4-carboxylate
SMILES[CH2+]COC(=O)c1cn[nH]c1
InChIInChI=1S/C6H6N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,1-2H2/p+1
InChIKeyGHXMNMODWAKVHW-UHFFFAOYSA-O
XLogP0.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
2,2-diaminoethyl 1H-pyrazole-4-carboxylate
CID 153327676
1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1H-pyrazole-4-carboxylate
CID 7004927
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
N,N-bis(2-amino-2-oxoethyl)-1H-pyrazole-4-carboxamide
CID 62923169
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
N-(2-aminoethyl)-N-ethyl-1H-pyrazole-4-carboxamide
CID 63085431
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
1-(1H-pyrazol-4-yl)prop-2-en-1-one
CID 130572968

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 1H-pyrazole-4-carboxylate (CID 171406382) is ethyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1H-pyrazole-4-carboxylate is [CH2+]COC(=O)c1cn[nH]c1.
What is the InChIKey of ethyl 1H-pyrazole-4-carboxylate?
The InChIKey is GHXMNMODWAKVHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,1-2H2/p+1.
What are the key properties of ethyl 1H-pyrazole-4-carboxylate?
ethyl 1H-pyrazole-4-carboxylate has a molecular weight of 139.13 g/mol, XLogP of 0.40, 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 is sourced from PubChem (CID 171406382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).