ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C23H31FN4O2 — CID 78318866

IUPACethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CC1
InChIInChI=1S/C23H31FN4O2/c1-2-30-23(29)27-12-3-4-21(9-15-27)26-13-10-22(11-14-26)28-17-19(16-25-28)18-5-7-20(24)8-6-18/h5-8,16-17,21-22H,2-4,9-15H2,1H3
InChIKeyREIFURQLHDQFNC-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.34
Rot. Bonds4

About ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318866) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318866
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Nameethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CC1
InChIInChI=1S/C23H31FN4O2/c1-2-30-23(29)27-12-3-4-21(9-15-27)26-13-10-22(11-14-26)28-17-19(16-25-28)18-5-7-20(24)8-6-18/h5-8,16-17,21-22H,2-4,9-15H2,1H3
InChIKeyREIFURQLHDQFNC-UHFFFAOYSA-N
XLogP4.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318866) is ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3cc(-c4ccc(F)cc4)cn3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is REIFURQLHDQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-2-30-23(29)27-12-3-4-21(9-15-27)26-13-10-22(11-14-26)28-17-19(16-25-28)18-5-7-20(24)8-6-18/h5-8,16-17,21-22H,2-4,9-15H2,1H3.
What are the key properties of ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(4-fluorophenyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).