2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine

C16H23ClN6O — CID 50978989

IUPAC2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C16H23ClN6O/c1-4-13-12(15(17)21(2)20-13)11-22-7-9-23(10-8-22)16-18-6-5-14(19-16)24-3/h5-6H,4,7-11H2,1-3H3
InChIKeyLZXUHAGYSYTHBX-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.76
Rot. Bonds5

About 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine

2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine (PubChem CID 50978989) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine.

Molecular Properties

Compound Name2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine
PubChem CID50978989
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2nccc(OC)n2)CC1
InChIInChI=1S/C16H23ClN6O/c1-4-13-12(15(17)21(2)20-13)11-22-7-9-23(10-8-22)16-18-6-5-14(19-16)24-3/h5-6H,4,7-11H2,1-3H3
InChIKeyLZXUHAGYSYTHBX-UHFFFAOYSA-N
XLogP1.76
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine?
The IUPAC name of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine (CID 50978989) is 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine.
What is the SMILES notation for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine?
The canonical SMILES for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine is CCc1nn(C)c(Cl)c1CN1CCN(c2nccc(OC)n2)CC1.
What is the InChIKey of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine?
The InChIKey is LZXUHAGYSYTHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-4-13-12(15(17)21(2)20-13)11-22-7-9-23(10-8-22)16-18-6-5-14(19-16)24-3/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine?
2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine has a molecular weight of 350.85 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-4-methoxypyrimidine is sourced from PubChem (CID 50978989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).