tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

C16H22ClF3N4O3 — CID 91342117

IUPACtert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(CCl)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22ClF3N4O3/c1-15(2,3)27-14(26)23-6-4-22(5-7-23)12(25)10-24-9-11(8-17)13(21-24)16(18,19)20/h9H,4-8,10H2,1-3H3
InChIKeyHDNCVDWZPGVUBG-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 91342117) has the molecular formula C16H22ClF3N4O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID91342117
Molecular FormulaC16H22ClF3N4O3
Molecular Weight410.82 g/mol
Exact Mass410.13
IUPAC Nametert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(CCl)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22ClF3N4O3/c1-15(2,3)27-14(26)23-6-4-22(5-7-23)12(25)10-24-9-11(8-17)13(21-24)16(18,19)20/h9H,4-8,10H2,1-3H3
InChIKeyHDNCVDWZPGVUBG-UHFFFAOYSA-N
XLogP2.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 91342117) is tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(CCl)c(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is HDNCVDWZPGVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4O3/c1-15(2,3)27-14(26)23-6-4-22(5-7-23)12(25)10-24-9-11(8-17)13(21-24)16(18,19)20/h9H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 410.82 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(chloromethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 91342117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).