3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile

C18H17N5 — CID 11243615

IUPAC3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(c1ccc[nH]1)c1ccc(C(CC#N)c2ccc[nH]2)[nH]1
InChIInChI=1S/C18H17N5/c19-9-7-13(15-3-1-11-21-15)17-5-6-18(23-17)14(8-10-20)16-4-2-12-22-16/h1-6,11-14,21-23H,7-8H2
InChIKeyQJGLBQWKUKBYOG-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.76
Rot. Bonds6

About 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile

3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 11243615) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile
PubChem CID11243615
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile
SMILESN#CCC(c1ccc[nH]1)c1ccc(C(CC#N)c2ccc[nH]2)[nH]1
InChIInChI=1S/C18H17N5/c19-9-7-13(15-3-1-11-21-15)17-5-6-18(23-17)14(8-10-20)16-4-2-12-22-16/h1-6,11-14,21-23H,7-8H2
InChIKeyQJGLBQWKUKBYOG-UHFFFAOYSA-N
XLogP3.76
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride
CID 171305914
4-(dimethylamino)-4-(1H-pyrrol-2-yl)butanenitrile
CID 116910082
2-[2-(1H-pyrrol-2-yl)butan-2-yl]-5-[1-(1H-pyrrol-2-yl)propyl]-1H-pyrrole
CID 170115317
2-(ethylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816713
2-methylsulfanyl-2-(1H-pyrrol-2-yl)acetonitrile
CID 10397008
(2R,3S)-5,5-bis(1H-pyrrol-2-yl)pentane-1,2,3-triol
CID 11265192
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
5-[1-(1H-pyrrol-2-yl)hexyl]-1H-pyrrole-2-carbaldehyde
CID 23628978
2-[(2,3,4,5,6-pentafluorocyclohexyl)-[5-[(2,3,4,5,6-pentafluorocyclohexyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-5-[(2,3,4,5,6-pentafluorocyclohexyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 102449211
1-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 55293480
2-[1-(furan-2-yl)propyl]-1H-pyrrole
CID 91378495
3-amino-3-(4-oxo-1H-pyridin-2-yl)propanenitrile
CID 130001746

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile (CID 11243615) is 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile is N#CCC(c1ccc[nH]1)c1ccc(C(CC#N)c2ccc[nH]2)[nH]1.
What is the InChIKey of 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is QJGLBQWKUKBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-9-7-13(15-3-1-11-21-15)17-5-6-18(23-17)14(8-10-20)16-4-2-12-22-16/h1-6,11-14,21-23H,7-8H2.
What are the key properties of 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile?
3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 303.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-cyano-1-(1H-pyrrol-2-yl)ethyl]-1H-pyrrol-2-yl]-3-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 11243615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).