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

C21H27N7O2 — CID 121378469

IUPAC(2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C21H27N7O2/c1-4-17(5-2)27-11-16(9-24-27)21-19-6-7-22-28(19)12-18(25-21)15-8-23-26(10-15)14(3)20(30)13-29/h6-12,14,17,20,29-30H,4-5,13H2,1-3H3/t14-,20+/m0/s1
InChIKeyWDHNKTSCLXJOSV-VBKZILBWSA-N
MW409.49 g/mol
LogP2.73
Rot. Bonds8

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

(2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol (PubChem CID 121378469) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
PubChem CID121378469
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name(2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
SMILESCCC(CC)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C21H27N7O2/c1-4-17(5-2)27-11-16(9-24-27)21-19-6-7-22-28(19)12-18(25-21)15-8-23-26(10-15)14(3)20(30)13-29/h6-12,14,17,20,29-30H,4-5,13H2,1-3H3/t14-,20+/m0/s1
InChIKeyWDHNKTSCLXJOSV-VBKZILBWSA-N
XLogP2.73
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The IUPAC name of (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol (CID 121378469) is (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The canonical SMILES for (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol is CCC(CC)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1.
What is the InChIKey of (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The InChIKey is WDHNKTSCLXJOSV-VBKZILBWSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-17(5-2)27-11-16(9-24-27)21-19-6-7-22-28(19)12-18(25-21)15-8-23-26(10-15)14(3)20(30)13-29/h6-12,14,17,20,29-30H,4-5,13H2,1-3H3/t14-,20+/m0/s1.
What are the key properties of (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
(2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol has a molecular weight of 409.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol is sourced from PubChem (CID 121378469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).