5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C15H21N5O — CID 125170629

IUPAC5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1
InChIInChI=1S/C15H21N5O/c1-18-4-6-19(7-5-18)13-2-3-20(11-13)15(21)14-8-12(9-16)10-17-14/h8,10,13,17H,2-7,11H2,1H3/t13-/m0/s1
InChIKeyIMHSGUSRTDCSMR-ZDUSSCGKSA-N
MW287.37 g/mol
LogP0.35
Rot. Bonds2

About 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 125170629) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID125170629
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1
InChIInChI=1S/C15H21N5O/c1-18-4-6-19(7-5-18)13-2-3-20(11-13)15(21)14-8-12(9-16)10-17-14/h8,10,13,17H,2-7,11H2,1H3/t13-/m0/s1
InChIKeyIMHSGUSRTDCSMR-ZDUSSCGKSA-N
XLogP0.35
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 96570569
5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 74234065
[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 99948127
5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
CID 135089310
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 127403442
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
6-(3-piperidin-1-ylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 63717900
5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124610984
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 122138010

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 125170629) is 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is CN1CCN([C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1.
What is the InChIKey of 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is IMHSGUSRTDCSMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O/c1-18-4-6-19(7-5-18)13-2-3-20(11-13)15(21)14-8-12(9-16)10-17-14/h8,10,13,17H,2-7,11H2,1H3/t13-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 287.37 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 125170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).