methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate

C13H15N3O2 — CID 164928869

IUPACmethyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CN)cc2)cnn1C
InChIInChI=1S/C13H15N3O2/c1-16-12(13(17)18-2)11(8-15-16)10-5-3-9(7-14)4-6-10/h3-6,8H,7,14H2,1-2H3
InChIKeyZJNVRALATMTHCR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.33
Rot. Bonds3

About methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate

methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 164928869) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID164928869
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CN)cc2)cnn1C
InChIInChI=1S/C13H15N3O2/c1-16-12(13(17)18-2)11(8-15-16)10-5-3-9(7-14)4-6-10/h3-6,8H,7,14H2,1-2H3
InChIKeyZJNVRALATMTHCR-UHFFFAOYSA-N
XLogP1.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate (CID 164928869) is methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(-c2ccc(CN)cc2)cnn1C.
What is the InChIKey of methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is ZJNVRALATMTHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-12(13(17)18-2)11(8-15-16)10-5-3-9(7-14)4-6-10/h3-6,8H,7,14H2,1-2H3.
What are the key properties of methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate?
methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 164928869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).