ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride

C7H12ClN3O2 — CID 146049737

IUPACethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]ncc1CN.Cl
InChIInChI=1S/C7H11N3O2.ClH/c1-2-12-7(11)6-5(3-8)4-9-10-6;/h4H,2-3,8H2,1H3,(H,9,10);1H
InChIKeyLLGWJBACIODVIX-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.47
Rot. Bonds3

About ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride

ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride (PubChem CID 146049737) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.64 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride
PubChem CID146049737
Molecular FormulaC7H12ClN3O2
Molecular Weight205.64 g/mol
Exact Mass205.06
IUPAC Nameethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]ncc1CN.Cl
InChIInChI=1S/C7H11N3O2.ClH/c1-2-12-7(11)6-5(3-8)4-9-10-6;/h4H,2-3,8H2,1H3,(H,9,10);1H
InChIKeyLLGWJBACIODVIX-UHFFFAOYSA-N
XLogP0.47
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride (CID 146049737) is ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride is CCOC(=O)c1[nH]ncc1CN.Cl.
What is the InChIKey of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride?
The InChIKey is LLGWJBACIODVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.ClH/c1-2-12-7(11)6-5(3-8)4-9-10-6;/h4H,2-3,8H2,1H3,(H,9,10);1H.
What are the key properties of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride?
ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride has a molecular weight of 205.64 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 146049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).