3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C14H23ClN4 — CID 115314492

IUPAC3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCc1nn(C)c(CN2CCC3CCC(C2)N3)c1Cl
InChIInChI=1S/C14H23ClN4/c1-3-12-14(15)13(18(2)17-12)9-19-7-6-10-4-5-11(8-19)16-10/h10-11,16H,3-9H2,1-2H3
InChIKeyVRKRGGHYKIRJCP-UHFFFAOYSA-N
MW282.82 g/mol
LogP1.96
Rot. Bonds3

About 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314492) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314492
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCc1nn(C)c(CN2CCC3CCC(C2)N3)c1Cl
InChIInChI=1S/C14H23ClN4/c1-3-12-14(15)13(18(2)17-12)9-19-7-6-10-4-5-11(8-19)16-10/h10-11,16H,3-9H2,1-2H3
InChIKeyVRKRGGHYKIRJCP-UHFFFAOYSA-N
XLogP1.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 115314492) is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is CCc1nn(C)c(CN2CCC3CCC(C2)N3)c1Cl.
What is the InChIKey of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is VRKRGGHYKIRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4/c1-3-12-14(15)13(18(2)17-12)9-19-7-6-10-4-5-11(8-19)16-10/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 282.82 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).