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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Related Compounds

4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazol-3-amine
CID 19618340
4-chloro-1-[(4-propoxyphenoxy)methyl]pyrazol-3-amine
CID 19618327
4-chloro-1-[(3,4-dichlorophenoxy)methyl]pyrazol-3-amine
CID 19618317
4-chloro-1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-amine
CID 19618319
4-chloro-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-3-amine
CID 112589426
4-chloro-1-ethylpyrazol-3-amine
CID 19576739
4-chloro-1-(3-methoxy-3-methylbutyl)pyrazol-3-amine
CID 103033703
1-[(4-tert-butylphenoxy)methyl]pyrazole-4-carbonitrile
CID 102534040
4-chloro-1-[(4-methylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618842
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618755
4-chloro-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbohydrazide
CID 19618822
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273839

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).