1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H27N5O2 — CID 70785820

IUPAC1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H27N5O2/c1-14-17(15(2)21(3)20-14)6-7-18(24)22-9-5-11-25-16(12-22)13-23-10-4-8-19-23/h4,8,10,16H,5-7,9,11-13H2,1-3H3
InChIKeyJWSMUZZXQZRPAH-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.48
Rot. Bonds5

About 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 70785820) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID70785820
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H27N5O2/c1-14-17(15(2)21(3)20-14)6-7-18(24)22-9-5-11-25-16(12-22)13-23-10-4-8-19-23/h4,8,10,16H,5-7,9,11-13H2,1-3H3
InChIKeyJWSMUZZXQZRPAH-UHFFFAOYSA-N
XLogP1.48
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 70785820) is 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCOC(Cn2cccn2)C1.
What is the InChIKey of 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is JWSMUZZXQZRPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14-17(15(2)21(3)20-14)6-7-18(24)22-9-5-11-25-16(12-22)13-23-10-4-8-19-23/h4,8,10,16H,5-7,9,11-13H2,1-3H3.
What are the key properties of 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 70785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).