(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane

C17H31N3O — CID 124889704

IUPAC(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane
SMILESCOCC[C@H]1CCCCN(Cc2cn(C(C)C)nc2C)C1
InChIInChI=1S/C17H31N3O/c1-14(2)20-13-17(15(3)18-20)12-19-9-6-5-7-16(11-19)8-10-21-4/h13-14,16H,5-12H2,1-4H3/t16-/m1/s1
InChIKeyXDGQXGMXYAEHSB-MRXNPFEDSA-N
MW293.45 g/mol
LogP3.41
Rot. Bonds6

About (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane

(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane (PubChem CID 124889704) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane
PubChem CID124889704
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane
SMILESCOCC[C@H]1CCCCN(Cc2cn(C(C)C)nc2C)C1
InChIInChI=1S/C17H31N3O/c1-14(2)20-13-17(15(3)18-20)12-19-9-6-5-7-16(11-19)8-10-21-4/h13-14,16H,5-12H2,1-4H3/t16-/m1/s1
InChIKeyXDGQXGMXYAEHSB-MRXNPFEDSA-N
XLogP3.41
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane?
The IUPAC name of (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane (CID 124889704) is (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane.
What is the SMILES notation for (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane?
The canonical SMILES for (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane is COCC[C@H]1CCCCN(Cc2cn(C(C)C)nc2C)C1.
What is the InChIKey of (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane?
The InChIKey is XDGQXGMXYAEHSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H31N3O/c1-14(2)20-13-17(15(3)18-20)12-19-9-6-5-7-16(11-19)8-10-21-4/h13-14,16H,5-12H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane?
(3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane has a molecular weight of 293.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methoxyethyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepane is sourced from PubChem (CID 124889704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).