(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol

C22H30N8O — CID 121378368

IUPAC(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C[C@@H](CO)N(C)C)c3)cn3nccc23)cn1
InChIInChI=1S/C22H30N8O/c1-5-18(6-2)29-12-17(10-25-29)22-21-7-8-23-30(21)14-20(26-22)16-9-24-28(11-16)13-19(15-31)27(3)4/h7-12,14,18-19,31H,5-6,13,15H2,1-4H3/t19-/m0/s1
InChIKeyXLLHHLZZSBVTBI-IBGZPJMESA-N
MW422.54 g/mol
LogP2.74
Rot. Bonds9

About (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol

(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 121378368) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol
PubChem CID121378368
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C[C@@H](CO)N(C)C)c3)cn3nccc23)cn1
InChIInChI=1S/C22H30N8O/c1-5-18(6-2)29-12-17(10-25-29)22-21-7-8-23-30(21)14-20(26-22)16-9-24-28(11-16)13-19(15-31)27(3)4/h7-12,14,18-19,31H,5-6,13,15H2,1-4H3/t19-/m0/s1
InChIKeyXLLHHLZZSBVTBI-IBGZPJMESA-N
XLogP2.74
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol (CID 121378368) is (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol is CCC(CC)n1cc(-c2nc(-c3cnn(C[C@@H](CO)N(C)C)c3)cn3nccc23)cn1.
What is the InChIKey of (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol?
The InChIKey is XLLHHLZZSBVTBI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N8O/c1-5-18(6-2)29-12-17(10-25-29)22-21-7-8-23-30(21)14-20(26-22)16-9-24-28(11-16)13-19(15-31)27(3)4/h7-12,14,18-19,31H,5-6,13,15H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol?
(2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 422.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 121378368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).