1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

C16H20F2N4O — CID 143750776

IUPAC1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESFc1ccc(F)cc1.NC1COCC(N2Cc3cn[nH]c3C2)C1
InChIInChI=1S/C10H16N4O.C6H4F2/c11-8-1-9(6-15-5-8)14-3-7-2-12-13-10(7)4-14;7-5-1-2-6(8)4-3-5/h2,8-9H,1,3-6,11H2,(H,12,13);1-4H
InChIKeyBRYBZBVURIYSDY-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.81
Rot. Bonds1

About 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 143750776) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID143750776
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESFc1ccc(F)cc1.NC1COCC(N2Cc3cn[nH]c3C2)C1
InChIInChI=1S/C10H16N4O.C6H4F2/c11-8-1-9(6-15-5-8)14-3-7-2-12-13-10(7)4-14;7-5-1-2-6(8)4-3-5/h2,8-9H,1,3-6,11H2,(H,12,13);1-4H
InChIKeyBRYBZBVURIYSDY-UHFFFAOYSA-N
XLogP1.81
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)oxan-3-amine;1,2,4-trifluorobenzene
CID 143583699
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977949
cyclopentanethiol;(2R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 144979076
5-[(3R)-5-aminooxan-3-yl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid;1,4-difluorobenzene
CID 145135463
1,4-difluorobenzene;(3S)-5-[3-(2-iminoethylideneamino)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 143674505
1,2,4-trifluorobenzene;(3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]oxan-3-amine
CID 143529899
(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 58431789
tert-butyl N-[(2R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-yl]carbamate
CID 144500083
5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
CID 144608189
(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
CID 67977921
1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 144608203

Frequently Asked Questions

What is the IUPAC name of 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 143750776) is 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is Fc1ccc(F)cc1.NC1COCC(N2Cc3cn[nH]c3C2)C1.
What is the InChIKey of 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is BRYBZBVURIYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O.C6H4F2/c11-8-1-9(6-15-5-8)14-3-7-2-12-13-10(7)4-14;7-5-1-2-6(8)4-3-5/h2,8-9H,1,3-6,11H2,(H,12,13);1-4H.
What are the key properties of 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 322.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 143750776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).