ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride

C6H10ClN3O2 — CID 136711764

IUPACethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride
SMILESCCOC(=O)c1c[nH+][nH]c1N.[Cl-]
InChIInChI=1S/C6H9N3O2.ClH/c1-2-11-6(10)4-3-8-9-5(4)7;/h3H,2H2,1H3,(H3,7,8,9);1H
InChIKeyDLTXWNHBAPYWPW-UHFFFAOYSA-N
MW191.62 g/mol
LogP-3.41
Rot. Bonds2

About ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride

ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride (PubChem CID 136711764) has the molecular formula C6H10ClN3O2 and a molecular weight of 191.62 g/mol. Its IUPAC name is ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride
PubChem CID136711764
Molecular FormulaC6H10ClN3O2
Molecular Weight191.62 g/mol
Exact Mass191.05
IUPAC Nameethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride
SMILESCCOC(=O)c1c[nH+][nH]c1N.[Cl-]
InChIInChI=1S/C6H9N3O2.ClH/c1-2-11-6(10)4-3-8-9-5(4)7;/h3H,2H2,1H3,(H3,7,8,9);1H
InChIKeyDLTXWNHBAPYWPW-UHFFFAOYSA-N
XLogP-3.41
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 5-3.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 5-ethenyl-2-oxo-1H-pyridine-3-carboxylate
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ethyl 3-amino-2-(3-methylbutoxy)benzoate
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ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride?
The IUPAC name of ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride (CID 136711764) is ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride.
What is the SMILES notation for ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride?
The canonical SMILES for ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride is CCOC(=O)c1c[nH+][nH]c1N.[Cl-].
What is the InChIKey of ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride?
The InChIKey is DLTXWNHBAPYWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.ClH/c1-2-11-6(10)4-3-8-9-5(4)7;/h3H,2H2,1H3,(H3,7,8,9);1H.
What are the key properties of ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride?
ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride has a molecular weight of 191.62 g/mol, XLogP of -3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1H-pyrazol-2-ium-4-carboxylate chloride is sourced from PubChem (CID 136711764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).