1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine

C14H18ClN3O — CID 19618329

IUPAC1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine
SMILESCC(C)(C)c1ccc(OCn2cc(Cl)c(N)n2)cc1
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)10-4-6-11(7-5-10)19-9-18-8-12(15)13(16)17-18/h4-8H,9H2,1-3H3,(H2,16,17)
InChIKeyJTJVSOVKNBDLNJ-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.45
Rot. Bonds3

About 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine

1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine (PubChem CID 19618329) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine
PubChem CID19618329
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine
SMILESCC(C)(C)c1ccc(OCn2cc(Cl)c(N)n2)cc1
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)10-4-6-11(7-5-10)19-9-18-8-12(15)13(16)17-18/h4-8H,9H2,1-3H3,(H2,16,17)
InChIKeyJTJVSOVKNBDLNJ-UHFFFAOYSA-N
XLogP3.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine (CID 19618329) is 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine is CC(C)(C)c1ccc(OCn2cc(Cl)c(N)n2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine?
The InChIKey is JTJVSOVKNBDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,3)10-4-6-11(7-5-10)19-9-18-8-12(15)13(16)17-18/h4-8H,9H2,1-3H3,(H2,16,17).
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine?
1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine has a molecular weight of 279.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]-4-chloropyrazol-3-amine is sourced from PubChem (CID 19618329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).