2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile

C26H25N9O — CID 155195731

IUPAC2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OCc5ccccc5)C4)nc3N)n2)cn1
InChIInChI=1S/C26H25N9O/c1-33-14-19(13-30-33)22-16-34-23(7-10-29-34)24(31-22)21-15-35(32-25(21)28)26(8-9-27)11-20(12-26)36-17-18-5-3-2-4-6-18/h2-7,10,13-16,20H,8,11-12,17H2,1H3,(H2,28,32)
InChIKeyIWUOQRIZWBUGDF-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.56
Rot. Bonds7

About 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile

2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile (PubChem CID 155195731) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile
PubChem CID155195731
Molecular FormulaC26H25N9O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OCc5ccccc5)C4)nc3N)n2)cn1
InChIInChI=1S/C26H25N9O/c1-33-14-19(13-30-33)22-16-34-23(7-10-29-34)24(31-22)21-15-35(32-25(21)28)26(8-9-27)11-20(12-26)36-17-18-5-3-2-4-6-18/h2-7,10,13-16,20H,8,11-12,17H2,1H3,(H2,28,32)
InChIKeyIWUOQRIZWBUGDF-UHFFFAOYSA-N
XLogP3.56
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile (CID 155195731) is 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile is Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(OCc5ccccc5)C4)nc3N)n2)cn1.
What is the InChIKey of 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile?
The InChIKey is IWUOQRIZWBUGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O/c1-33-14-19(13-30-33)22-16-34-23(7-10-29-34)24(31-22)21-15-35(32-25(21)28)26(8-9-27)11-20(12-26)36-17-18-5-3-2-4-6-18/h2-7,10,13-16,20H,8,11-12,17H2,1H3,(H2,28,32).
What are the key properties of 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile?
2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile has a molecular weight of 479.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-phenylmethoxycyclobutyl]acetonitrile is sourced from PubChem (CID 155195731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).