3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile

C19H15N5 — CID 118481142

IUPAC3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCn2cc(-c3ccnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C19H15N5/c20-11-15-3-1-2-14(10-15)6-9-24-13-16(12-23-24)17-4-7-21-19-18(17)5-8-22-19/h1-5,7-8,10,12-13H,6,9H2,(H,21,22)
InChIKeyKCMAYONNLRQFJC-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.54
Rot. Bonds4

About 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile

3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile (PubChem CID 118481142) has the molecular formula C19H15N5 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
PubChem CID118481142
Molecular FormulaC19H15N5
Molecular Weight313.36 g/mol
Exact Mass313.13
IUPAC Name3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCn2cc(-c3ccnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C19H15N5/c20-11-15-3-1-2-14(10-15)6-9-24-13-16(12-23-24)17-4-7-21-19-18(17)5-8-22-19/h1-5,7-8,10,12-13H,6,9H2,(H,21,22)
InChIKeyKCMAYONNLRQFJC-UHFFFAOYSA-N
XLogP3.54
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile (CID 118481142) is 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile is N#Cc1cccc(CCn2cc(-c3ccnc4[nH]ccc34)cn2)c1.
What is the InChIKey of 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The InChIKey is KCMAYONNLRQFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5/c20-11-15-3-1-2-14(10-15)6-9-24-13-16(12-23-24)17-4-7-21-19-18(17)5-8-22-19/h1-5,7-8,10,12-13H,6,9H2,(H,21,22).
What are the key properties of 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 118481142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).