4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine

C16H23ClN6O — CID 50980524

IUPAC4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C16H23ClN6O/c1-4-13-12(16(17)21(2)20-13)10-22-5-7-23(8-6-22)14-9-15(24-3)19-11-18-14/h9,11H,4-8,10H2,1-3H3
InChIKeyAAKQCQDCWRIRSJ-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.76
Rot. Bonds5

About 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine

4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine (PubChem CID 50980524) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine
PubChem CID50980524
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C16H23ClN6O/c1-4-13-12(16(17)21(2)20-13)10-22-5-7-23(8-6-22)14-9-15(24-3)19-11-18-14/h9,11H,4-8,10H2,1-3H3
InChIKeyAAKQCQDCWRIRSJ-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

Analyze 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine?
The IUPAC name of 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine (CID 50980524) is 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine?
The canonical SMILES for 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine is CCc1nn(C)c(Cl)c1CN1CCN(c2cc(OC)ncn2)CC1.
What is the InChIKey of 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine?
The InChIKey is AAKQCQDCWRIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-4-13-12(16(17)21(2)20-13)10-22-5-7-23(8-6-22)14-9-15(24-3)19-11-18-14/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine?
4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-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 4-[4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-6-methoxypyrimidine is sourced from PubChem (CID 50980524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).