1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane

C20H34N4 — CID 50962892

IUPAC1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane
SMILESCC(C)(C)n1cc(C2=CCN(CCN3CCCCCC3)CC2)cn1
InChIInChI=1S/C20H34N4/c1-20(2,3)24-17-19(16-21-24)18-8-12-23(13-9-18)15-14-22-10-6-4-5-7-11-22/h8,16-17H,4-7,9-15H2,1-3H3
InChIKeyNEVJBDUURDAAHR-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.60
Rot. Bonds4

About 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane

1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane (PubChem CID 50962892) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane
PubChem CID50962892
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane
SMILESCC(C)(C)n1cc(C2=CCN(CCN3CCCCCC3)CC2)cn1
InChIInChI=1S/C20H34N4/c1-20(2,3)24-17-19(16-21-24)18-8-12-23(13-9-18)15-14-22-10-6-4-5-7-11-22/h8,16-17H,4-7,9-15H2,1-3H3
InChIKeyNEVJBDUURDAAHR-UHFFFAOYSA-N
XLogP3.60
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane?
The IUPAC name of 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane (CID 50962892) is 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane.
What is the SMILES notation for 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane?
The canonical SMILES for 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane is CC(C)(C)n1cc(C2=CCN(CCN3CCCCCC3)CC2)cn1.
What is the InChIKey of 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane?
The InChIKey is NEVJBDUURDAAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4/c1-20(2,3)24-17-19(16-21-24)18-8-12-23(13-9-18)15-14-22-10-6-4-5-7-11-22/h8,16-17H,4-7,9-15H2,1-3H3.
What are the key properties of 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane?
1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane has a molecular weight of 330.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]azepane is sourced from PubChem (CID 50962892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).