1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine

C16H22ClN3 — CID 66155715

IUPAC1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1-c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H22ClN3/c1-16(2,3)15-14(10-20(5)19-15)13-7-6-12(17)8-11(13)9-18-4/h6-8,10,18H,9H2,1-5H3
InChIKeyLWEXVOXMXFJCDB-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine

1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine (PubChem CID 66155715) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine
PubChem CID66155715
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1-c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C16H22ClN3/c1-16(2,3)15-14(10-20(5)19-15)13-7-6-12(17)8-11(13)9-18-4/h6-8,10,18H,9H2,1-5H3
InChIKeyLWEXVOXMXFJCDB-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine (CID 66155715) is 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1-c1cn(C)nc1C(C)(C)C.
What is the InChIKey of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The InChIKey is LWEXVOXMXFJCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-16(2,3)15-14(10-20(5)19-15)13-7-6-12(17)8-11(13)9-18-4/h6-8,10,18H,9H2,1-5H3.
What are the key properties of 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine?
1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine has a molecular weight of 291.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 66155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).