3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol

C15H21N3O2 — CID 117123889

IUPAC3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol
SMILESCOc1c(CN)c(C(C)(C)C)nn1-c1cccc(O)c1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)13-12(9-16)14(20-4)18(17-13)10-6-5-7-11(19)8-10/h5-8,19H,9,16H2,1-4H3
InChIKeyWCGKHKPLTXOKPC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.34
Rot. Bonds3

About 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol

3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol (PubChem CID 117123889) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol
PubChem CID117123889
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol
SMILESCOc1c(CN)c(C(C)(C)C)nn1-c1cccc(O)c1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)13-12(9-16)14(20-4)18(17-13)10-6-5-7-11(19)8-10/h5-8,19H,9,16H2,1-4H3
InChIKeyWCGKHKPLTXOKPC-UHFFFAOYSA-N
XLogP2.34
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol?
The IUPAC name of 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol (CID 117123889) is 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol.
What is the SMILES notation for 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol?
The canonical SMILES for 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol is COc1c(CN)c(C(C)(C)C)nn1-c1cccc(O)c1.
What is the InChIKey of 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol?
The InChIKey is WCGKHKPLTXOKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)13-12(9-16)14(20-4)18(17-13)10-6-5-7-11(19)8-10/h5-8,19H,9,16H2,1-4H3.
What are the key properties of 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol?
3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol has a molecular weight of 275.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-tert-butyl-5-methoxypyrazol-1-yl]phenol is sourced from PubChem (CID 117123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).