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

C21H25N7O2 — CID 121390938

IUPAC(3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn([C@H]4COC[C@@H]4O)c3)cn3nccc23)cn1
InChIInChI=1S/C21H25N7O2/c1-3-16(4-2)26-10-15(8-23-26)21-18-5-6-22-28(18)11-17(25-21)14-7-24-27(9-14)19-12-30-13-20(19)29/h5-11,16,19-20,29H,3-4,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyQUUKMKOJWSAHRW-PMACEKPBSA-N
MW407.48 g/mol
LogP2.75
Rot. Bonds6

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

(3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol (PubChem CID 121390938) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol
PubChem CID121390938
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn([C@H]4COC[C@@H]4O)c3)cn3nccc23)cn1
InChIInChI=1S/C21H25N7O2/c1-3-16(4-2)26-10-15(8-23-26)21-18-5-6-22-28(18)11-17(25-21)14-7-24-27(9-14)19-12-30-13-20(19)29/h5-11,16,19-20,29H,3-4,12-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyQUUKMKOJWSAHRW-PMACEKPBSA-N
XLogP2.75
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol (CID 121390938) is (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol is CCC(CC)n1cc(-c2nc(-c3cnn([C@H]4COC[C@@H]4O)c3)cn3nccc23)cn1.
What is the InChIKey of (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol?
The InChIKey is QUUKMKOJWSAHRW-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-3-16(4-2)26-10-15(8-23-26)21-18-5-6-22-28(18)11-17(25-21)14-7-24-27(9-14)19-12-30-13-20(19)29/h5-11,16,19-20,29H,3-4,12-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol has a molecular weight of 407.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 121390938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).