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

C7H11N3O2 — CID 89139356

IUPACethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2-3,8H2,1H3,(H,9,10)
InChIKeyVHPMFKUPRRQYEK-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.05
Rot. Bonds3

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

ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate (PubChem CID 89139356) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
PubChem CID89139356
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nameethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN
InChIInChI=1S/C7H11N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2-3,8H2,1H3,(H,9,10)
InChIKeyVHPMFKUPRRQYEK-UHFFFAOYSA-N
XLogP0.05
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.05
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?
The IUPAC name of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate (CID 89139356) is ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN.
What is the InChIKey of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
The InChIKey is VHPMFKUPRRQYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-12-7(11)6-5(3-8)4-9-10-6/h4H,2-3,8H2,1H3,(H,9,10).
What are the key properties of ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate?
ethyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.05, 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 is sourced from PubChem (CID 89139356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).