[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C19H24F6N4O6 — CID 118746639

IUPAC[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(C(=O)N2CCOCC2)c2c1CN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.2C2HF3O2/c1-17-13-10-18(8-11-2-3-11)9-12(13)14(16-17)15(20)19-4-6-21-7-5-19;2*3-2(4,5)1(6)7/h11H,2-10H2,1H3;2*(H,6,7)
InChIKeyNKQQNMNSLKCQRY-UHFFFAOYSA-N
MW518.41 g/mol
LogP1.88
Rot. Bonds3

About [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746639) has the molecular formula C19H24F6N4O6 and a molecular weight of 518.41 g/mol. Its IUPAC name is [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746639
Molecular FormulaC19H24F6N4O6
Molecular Weight518.41 g/mol
Exact Mass518.16
IUPAC Name[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(C(=O)N2CCOCC2)c2c1CN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.2C2HF3O2/c1-17-13-10-18(8-11-2-3-11)9-12(13)14(16-17)15(20)19-4-6-21-7-5-19;2*3-2(4,5)1(6)7/h11H,2-10H2,1H3;2*(H,6,7)
InChIKeyNKQQNMNSLKCQRY-UHFFFAOYSA-N
XLogP1.88
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(Cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 97389066
[5-(Cyclobutylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 97408305
(1-Methyl-5-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 97462012
(5-Butan-2-yl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 118744860
(5-Butan-2-yl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742609
[1-Methyl-5-(3-methylbutyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742627
(1-methyl-6-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744857
(5-Butan-2-yl-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744859
(1-Methyl-5-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746914
[5-(1-Fluorocyclobutanecarbonyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 129555502
5-(1-fluorocyclopropanecarbonyl)-N,N,1-trimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-3-carboxamide
CID 131687871
(1-Methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823504

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746639) is [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1nc(C(=O)N2CCOCC2)c2c1CN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NKQQNMNSLKCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.2C2HF3O2/c1-17-13-10-18(8-11-2-3-11)9-12(13)14(16-17)15(20)19-4-6-21-7-5-19;2*3-2(4,5)1(6)7/h11H,2-10H2,1H3;2*(H,6,7).
What are the key properties of [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).