tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate

C22H30FN3O2 — CID 69448948

IUPACtert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)21(27)28-22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeySZNFEQZPTWBUTB-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 69448948) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID69448948
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)21(27)28-22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeySZNFEQZPTWBUTB-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 69448948) is tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate is CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is SZNFEQZPTWBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-5-26-20(15-19(24-26)14-16-6-8-18(23)9-7-16)17-10-12-25(13-11-17)21(27)28-22(2,3)4/h6-9,15,17H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69448948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).