(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile

C22H19N9 — CID 130359990

IUPAC(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile
SMILESCc1cnn2cc(-c3cnn(C)c3)nc(-c3cnn(C4C5C(C#N)C[C@@]54CC#N)c3)c12
InChIInChI=1S/C22H19N9/c1-13-7-26-30-12-17(15-8-25-29(2)10-15)28-19(20(13)30)16-9-27-31(11-16)21-18-14(6-24)5-22(18,21)3-4-23/h7-12,14,18,21H,3,5H2,1-2H3/t14?,18?,21?,22-/m0/s1
InChIKeyXHTGYKKLMGTWIR-IOACDEGFSA-N
MW409.46 g/mol
LogP2.92
Rot. Bonds4

About (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile

(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile (PubChem CID 130359990) has the molecular formula C22H19N9 and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile
PubChem CID130359990
Molecular FormulaC22H19N9
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile
SMILESCc1cnn2cc(-c3cnn(C)c3)nc(-c3cnn(C4C5C(C#N)C[C@@]54CC#N)c3)c12
InChIInChI=1S/C22H19N9/c1-13-7-26-30-12-17(15-8-25-29(2)10-15)28-19(20(13)30)16-9-27-31(11-16)21-18-14(6-24)5-22(18,21)3-4-23/h7-12,14,18,21H,3,5H2,1-2H3/t14?,18?,21?,22-/m0/s1
InChIKeyXHTGYKKLMGTWIR-IOACDEGFSA-N
XLogP2.92
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile?
The IUPAC name of (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile (CID 130359990) is (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile.
What is the SMILES notation for (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile?
The canonical SMILES for (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile is Cc1cnn2cc(-c3cnn(C)c3)nc(-c3cnn(C4C5C(C#N)C[C@@]54CC#N)c3)c12.
What is the InChIKey of (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile?
The InChIKey is XHTGYKKLMGTWIR-IOACDEGFSA-N. The full InChI is InChI=1S/C22H19N9/c1-13-7-26-30-12-17(15-8-25-29(2)10-15)28-19(20(13)30)16-9-27-31(11-16)21-18-14(6-24)5-22(18,21)3-4-23/h7-12,14,18,21H,3,5H2,1-2H3/t14?,18?,21?,22-/m0/s1.
What are the key properties of (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile?
(2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile has a molecular weight of 409.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(cyanomethyl)-5-[4-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]bicyclo[2.1.0]pentane-2-carbonitrile is sourced from PubChem (CID 130359990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).