ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

C25H37N5O2 — CID 78318252

IUPACethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C(C)C)c3)CC2)CC1
InChIInChI=1S/C25H37N5O2/c1-4-32-25(31)29-13-6-7-22(11-16-29)28-14-9-20(10-15-28)23-8-5-12-26-24(23)21-17-27-30(18-21)19(2)3/h5,8,12,17-20,22H,4,6-7,9-11,13-16H2,1-3H3
InChIKeyLEWOYVNUDDPDRV-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.72
Rot. Bonds5

About ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318252) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318252
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Nameethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C(C)C)c3)CC2)CC1
InChIInChI=1S/C25H37N5O2/c1-4-32-25(31)29-13-6-7-22(11-16-29)28-14-9-20(10-15-28)23-8-5-12-26-24(23)21-17-27-30(18-21)19(2)3/h5,8,12,17-20,22H,4,6-7,9-11,13-16H2,1-3H3
InChIKeyLEWOYVNUDDPDRV-UHFFFAOYSA-N
XLogP4.72
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78318252) is ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3-c3cnn(C(C)C)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is LEWOYVNUDDPDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-32-25(31)29-13-6-7-22(11-16-29)28-14-9-20(10-15-28)23-8-5-12-26-24(23)21-17-27-30(18-21)19(2)3/h5,8,12,17-20,22H,4,6-7,9-11,13-16H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).