tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate

C18H29ClN4O3 — CID 16617177

IUPACtert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29ClN4O3/c1-12(2)11-23-15(19)14(13(3)20-23)16(24)21-7-9-22(10-8-21)17(25)26-18(4,5)6/h12H,7-11H2,1-6H3
InChIKeyVCMHPULGISJOJW-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 16617177) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID16617177
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Nametert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29ClN4O3/c1-12(2)11-23-15(19)14(13(3)20-23)16(24)21-7-9-22(10-8-21)17(25)26-18(4,5)6/h12H,7-11H2,1-6H3
InChIKeyVCMHPULGISJOJW-UHFFFAOYSA-N
XLogP3.19
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate 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 tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate (CID 16617177) is tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is VCMHPULGISJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O3/c1-12(2)11-23-15(19)14(13(3)20-23)16(24)21-7-9-22(10-8-21)17(25)26-18(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 384.91 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 16617177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).