Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate

C20H25ClFN3O3 — CID 167388923

IUPACtert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)OC2=CN(N=C2)CC3=C(C=C(C=C3)Cl)F
InChIInChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-8-6-16(7-9-24)27-17-11-23-25(13-17)12-14-4-5-15(21)10-18(14)22/h4-5,10-11,13,16H,6-9,12H2,1-3H3
InChIKeySQUPWQYVDWQEBL-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.00
Rot. Bonds6

About Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate

Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate (PubChem CID 167388923) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.90 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate
PubChem CID167388923
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.90 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)OC2=CN(N=C2)CC3=C(C=C(C=C3)Cl)F
InChIInChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-8-6-16(7-9-24)27-17-11-23-25(13-17)12-14-4-5-15(21)10-18(14)22/h4-5,10-11,13,16H,6-9,12H2,1-3H3
InChIKeySQUPWQYVDWQEBL-UHFFFAOYSA-N
XLogP4.00
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity525

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-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-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate (CID 167388923) is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)OC2=CN(N=C2)CC3=C(C=C(C=C3)Cl)F.
What is the InChIKey of Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SQUPWQYVDWQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-8-6-16(7-9-24)27-17-11-23-25(13-17)12-14-4-5-15(21)10-18(14)22/h4-5,10-11,13,16H,6-9,12H2,1-3H3.
What are the key properties of Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate?
Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 409.90 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167388923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).