1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one

C23H31F3N6O2 — CID 149118727

IUPAC1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2
InChIInChI=1S/C23H31F3N6O2/c1-3-18-16-8-31(15-11-34-12-15)7-14(5-19(16)28-27-18)4-13(2)22-17-9-32(10-20(17)29-30-22)21(33)6-23(24,25)26/h13-15H,3-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQZCBKHJKQYEYIW-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.06
Rot. Bonds6

About 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one

1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 149118727) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one
PubChem CID149118727
Molecular FormulaC23H31F3N6O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Name1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2
InChIInChI=1S/C23H31F3N6O2/c1-3-18-16-8-31(15-11-34-12-15)7-14(5-19(16)28-27-18)4-13(2)22-17-9-32(10-20(17)29-30-22)21(33)6-23(24,25)26/h13-15H,3-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQZCBKHJKQYEYIW-UHFFFAOYSA-N
XLogP3.06
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one (CID 149118727) is 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one is CCc1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2.
What is the InChIKey of 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is QZCBKHJKQYEYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-3-18-16-8-31(15-11-34-12-15)7-14(5-19(16)28-27-18)4-13(2)22-17-9-32(10-20(17)29-30-22)21(33)6-23(24,25)26/h13-15H,3-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one?
1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 480.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-ethyl-5-(oxetan-3-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 149118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).