3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile

C22H17N7 — CID 71818419

IUPAC3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C#N)c5)c4)c3c2)cn1
InChIInChI=1S/C22H17N7/c1-28-13-18(9-26-28)17-6-20-21(11-25-22(20)24-8-17)19-10-27-29(14-19)12-16-4-2-3-15(5-16)7-23/h2-6,8-11,13-14H,12H2,1H3,(H,24,25)
InChIKeyNAKSXXPCEJGLLQ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.75
Rot. Bonds4

About 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 71818419) has the molecular formula C22H17N7 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID71818419
Molecular FormulaC22H17N7
Molecular Weight379.43 g/mol
Exact Mass379.15
IUPAC Name3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C#N)c5)c4)c3c2)cn1
InChIInChI=1S/C22H17N7/c1-28-13-18(9-26-28)17-6-20-21(11-25-22(20)24-8-17)19-10-27-29(14-19)12-16-4-2-3-15(5-16)7-23/h2-6,8-11,13-14H,12H2,1H3,(H,24,25)
InChIKeyNAKSXXPCEJGLLQ-UHFFFAOYSA-N
XLogP3.75
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile (CID 71818419) is 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile is Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C#N)c5)c4)c3c2)cn1.
What is the InChIKey of 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is NAKSXXPCEJGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7/c1-28-13-18(9-26-28)17-6-20-21(11-25-22(20)24-8-17)19-10-27-29(14-19)12-16-4-2-3-15(5-16)7-23/h2-6,8-11,13-14H,12H2,1H3,(H,24,25).
What are the key properties of 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 379.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71818419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).