[(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C21H29N7O3 — CID 167293874

About [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 167293874) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
• PubChem CID: 167293874
• Molecular Formula: C21H29N7O3
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.23
• IUPAC Name: [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
• SMILES: CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc([C@H](C)O)cc34)n[nH]2)C1
• InChI: InChI=1S/C21H29N7O3/c1-4-12(2)23-21(30)31-15-6-5-14(9-15)17-11-19(26-25-17)24-20-18-10-16(13(3)29)27-28(18)8-7-22-20/h7-8,10-15,29H,4-6,9H2,1-3H3,(H,23,30)(H2,22,24,25,26)/t12-,13-,14-,15+/m0/s1
• InChIKey: ARERZVOFSAAZDD-ZQDZILKHSA-N
• XLogP: 3.41
• TPSA: 129.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 167293874) is [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc([C@H](C)O)cc34)n[nH]2)C1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

The InChIKey is ARERZVOFSAAZDD-ZQDZILKHSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-4-12(2)23-21(30)31-15-6-5-14(9-15)17-11-19(26-25-17)24-20-18-10-16(13(3)29)27-28(18)8-7-22-20/h7-8,10-15,29H,4-6,9H2,1-3H3,(H,23,30)(H2,22,24,25,26)/t12-,13-,14-,15+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?

[(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 427.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 167293874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).