1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone

C16H22N4O — CID 77080279

IUPAC1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2n[nH]c3c2CCC3)n(C)c1
InChIInChI=1S/C16H22N4O/c1-11(21)12-7-13(20(3)8-12)9-19(2)10-16-14-5-4-6-15(14)17-18-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyFALBZTWXYTWCHJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.07
Rot. Bonds5

About 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone (PubChem CID 77080279) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone
PubChem CID77080279
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN(C)Cc2n[nH]c3c2CCC3)n(C)c1
InChIInChI=1S/C16H22N4O/c1-11(21)12-7-13(20(3)8-12)9-19(2)10-16-14-5-4-6-15(14)17-18-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyFALBZTWXYTWCHJ-UHFFFAOYSA-N
XLogP2.07
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone (CID 77080279) is 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(CN(C)Cc2n[nH]c3c2CCC3)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone?
The InChIKey is FALBZTWXYTWCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(21)12-7-13(20(3)8-12)9-19(2)10-16-14-5-4-6-15(14)17-18-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18).
What are the key properties of 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone has a molecular weight of 286.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[methyl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)amino]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 77080279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).