4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

C16H27ClN4O — CID 74239957

IUPAC4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1[nH]nc(CN2CCCOC(CN3CCCCC3)C2)c1Cl
InChIInChI=1S/C16H27ClN4O/c1-13-16(17)15(19-18-13)12-21-8-5-9-22-14(11-21)10-20-6-3-2-4-7-20/h14H,2-12H2,1H3,(H,18,19)
InChIKeySJMHEKSMRLTUNA-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.45
Rot. Bonds4

About 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74239957) has the molecular formula C16H27ClN4O and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74239957
Molecular FormulaC16H27ClN4O
Molecular Weight326.87 g/mol
Exact Mass326.19
IUPAC Name4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1[nH]nc(CN2CCCOC(CN3CCCCC3)C2)c1Cl
InChIInChI=1S/C16H27ClN4O/c1-13-16(17)15(19-18-13)12-21-8-5-9-22-14(11-21)10-20-6-3-2-4-7-20/h14H,2-12H2,1H3,(H,18,19)
InChIKeySJMHEKSMRLTUNA-UHFFFAOYSA-N
XLogP2.45
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane (CID 74239957) is 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane is Cc1[nH]nc(CN2CCCOC(CN3CCCCC3)C2)c1Cl.
What is the InChIKey of 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is SJMHEKSMRLTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O/c1-13-16(17)15(19-18-13)12-21-8-5-9-22-14(11-21)10-20-6-3-2-4-7-20/h14H,2-12H2,1H3,(H,18,19).
What are the key properties of 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane?
4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 326.87 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74239957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).