3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine

C17H18Cl2FN7O4 — CID 169284152

IUPAC3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1[C@H]1CCOC[C@@H]1F
InChIInChI=1S/C17H18Cl2FN7O4/c1-9-13(27(28)29)16(24-26(9)12-3-6-30-8-11(12)20)31-5-2-4-25-15-10(14(18)23-25)7-21-17(19)22-15/h7,11-12H,2-6,8H2,1H3/t11-,12-/m0/s1
InChIKeyFJXPTWURQJSRTA-RYUDHWBXSA-N
MW474.28 g/mol
LogP3.31
Rot. Bonds7

About 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine

3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 169284152) has the molecular formula C17H18Cl2FN7O4 and a molecular weight of 474.28 g/mol. Its IUPAC name is 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
PubChem CID169284152
Molecular FormulaC17H18Cl2FN7O4
Molecular Weight474.28 g/mol
Exact Mass473.08
IUPAC Name3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1[C@H]1CCOC[C@@H]1F
InChIInChI=1S/C17H18Cl2FN7O4/c1-9-13(27(28)29)16(24-26(9)12-3-6-30-8-11(12)20)31-5-2-4-25-15-10(14(18)23-25)7-21-17(19)22-15/h7,11-12H,2-6,8H2,1H3/t11-,12-/m0/s1
InChIKeyFJXPTWURQJSRTA-RYUDHWBXSA-N
XLogP3.31
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine (CID 169284152) is 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine is Cc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1[C@H]1CCOC[C@@H]1F.
What is the InChIKey of 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is FJXPTWURQJSRTA-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18Cl2FN7O4/c1-9-13(27(28)29)16(24-26(9)12-3-6-30-8-11(12)20)31-5-2-4-25-15-10(14(18)23-25)7-21-17(19)22-15/h7,11-12H,2-6,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 474.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-1-[3-[1-[(3R,4S)-3-fluorooxan-4-yl]-5-methyl-4-nitropyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 169284152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).