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

C22H30N8O — CID 121378452

IUPAC(3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C[C@H](N)C(C)(C)O)c3)cn3nccc23)cn1
InChIInChI=1S/C22H30N8O/c1-5-17(6-2)29-12-16(10-26-29)21-19-7-8-24-30(19)13-18(27-21)15-9-25-28(11-15)14-20(23)22(3,4)31/h7-13,17,20,31H,5-6,14,23H2,1-4H3/t20-/m0/s1
InChIKeyOLRNUXJNQGODGR-FQEVSTJZSA-N
MW422.54 g/mol
LogP2.92
Rot. Bonds8

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

(3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 121378452) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol
PubChem CID121378452
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name(3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C[C@H](N)C(C)(C)O)c3)cn3nccc23)cn1
InChIInChI=1S/C22H30N8O/c1-5-17(6-2)29-12-16(10-26-29)21-19-7-8-24-30(19)13-18(27-21)15-9-25-28(11-15)14-20(23)22(3,4)31/h7-13,17,20,31H,5-6,14,23H2,1-4H3/t20-/m0/s1
InChIKeyOLRNUXJNQGODGR-FQEVSTJZSA-N
XLogP2.92
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol (CID 121378452) is (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol is CCC(CC)n1cc(-c2nc(-c3cnn(C[C@H](N)C(C)(C)O)c3)cn3nccc23)cn1.
What is the InChIKey of (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol?
The InChIKey is OLRNUXJNQGODGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N8O/c1-5-17(6-2)29-12-16(10-26-29)21-19-7-8-24-30(19)13-18(27-21)15-9-25-28(11-15)14-20(23)22(3,4)31/h7-13,17,20,31H,5-6,14,23H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol?
(3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 422.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-methyl-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 121378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).