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

C14H17N3O2 — CID 70082508

IUPACethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(CN)c2)n[nH]c1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-9(2)16-17-13(12)11-6-4-5-10(7-11)8-15/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyBSNVQDMSCHMLGZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.02
Rot. Bonds4

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

ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 70082508) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID70082508
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(CN)c2)n[nH]c1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)12-9(2)16-17-13(12)11-6-4-5-10(7-11)8-15/h4-7H,3,8,15H2,1-2H3,(H,16,17)
InChIKeyBSNVQDMSCHMLGZ-UHFFFAOYSA-N
XLogP2.02
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(3-butan-2-yloxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850935
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
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CID 71537102

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 70082508) is ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(-c2cccc(CN)c2)n[nH]c1C.
What is the InChIKey of ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is BSNVQDMSCHMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)12-9(2)16-17-13(12)11-6-4-5-10(7-11)8-15/h4-7H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70082508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).