ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate

C13H15N3O2 — CID 91501788

IUPACethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccc2)c1CN
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)12-10(8-14)11(15-16-12)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3,(H,15,16)
InChIKeyJCHMYJJLIQPYJW-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 91501788) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID91501788
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccccc2)c1CN
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)12-10(8-14)11(15-16-12)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3,(H,15,16)
InChIKeyJCHMYJJLIQPYJW-UHFFFAOYSA-N
XLogP1.71
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate (CID 91501788) is ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccccc2)c1CN.
What is the InChIKey of ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is JCHMYJJLIQPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)12-10(8-14)11(15-16-12)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 91501788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).