2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile

C18H15N7 — CID 141466979

IUPAC2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4ccc(NCC#N)cc4)c3n2)cn1
InChIInChI=1S/C18H15N7/c1-25-11-13(8-23-25)16-10-22-18-17(24-16)15(9-21-18)12-2-4-14(5-3-12)20-7-6-19/h2-5,8-11,20H,7H2,1H3,(H,21,22)
InChIKeyWTLQFBHBKBZRHZ-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.96
Rot. Bonds4

About 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile

2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile (PubChem CID 141466979) has the molecular formula C18H15N7 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile
PubChem CID141466979
Molecular FormulaC18H15N7
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile
SMILESCn1cc(-c2cnc3[nH]cc(-c4ccc(NCC#N)cc4)c3n2)cn1
InChIInChI=1S/C18H15N7/c1-25-11-13(8-23-25)16-10-22-18-17(24-16)15(9-21-18)12-2-4-14(5-3-12)20-7-6-19/h2-5,8-11,20H,7H2,1H3,(H,21,22)
InChIKeyWTLQFBHBKBZRHZ-UHFFFAOYSA-N
XLogP2.96
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]sulfonylpropanenitrile
CID 141466978
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(1-methylpyrazol-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 146274382
1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(2-fluorophenyl)propan-1-ol
CID 67209509
5-[2-(3,4-dimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methoxybenzonitrile
CID 72943813
N-[(3R)-3-hydroxy-2-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67125189
4-[1-(2-aminoethoxy)-1-(2-fluorophenyl)ethyl]-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-2-amine
CID 53259658
N-[(2R)-1-(3-cyano-3-methylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58438620
4-[2-(4-carbamoylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 58754724
2-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-1,3-oxazole
CID 146274381
N-[(2R)-1-[(3R)-3-cyanopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 53386252
1-[2-amino-1-methyl-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2H-pyrimidin-4-yl]-1-(3-fluorophenyl)propan-1-ol
CID 137058043
4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 146274836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile?
The IUPAC name of 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile (CID 141466979) is 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile.
What is the SMILES notation for 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile?
The canonical SMILES for 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile is Cn1cc(-c2cnc3[nH]cc(-c4ccc(NCC#N)cc4)c3n2)cn1.
What is the InChIKey of 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile?
The InChIKey is WTLQFBHBKBZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7/c1-25-11-13(8-23-25)16-10-22-18-17(24-16)15(9-21-18)12-2-4-14(5-3-12)20-7-6-19/h2-5,8-11,20H,7H2,1H3,(H,21,22).
What are the key properties of 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile?
2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile has a molecular weight of 329.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]anilino]acetonitrile is sourced from PubChem (CID 141466979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).