5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O5 — CID 118746503

IUPAC5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)c1n[nH]c2c1CN(CC1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-16(2)13(18)12-10-7-17(6-9-4-3-5-9)8-11(10)14-15-12;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,14,15);2*(H,6,7)
InChIKeyXDDZWXYIQSQXQF-UHFFFAOYSA-N
MW476.37 g/mol
LogP2.49
Rot. Bonds3

About 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746503) has the molecular formula C17H22F6N4O5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746503
Molecular FormulaC17H22F6N4O5
Molecular Weight476.37 g/mol
Exact Mass476.15
IUPAC Name5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)c1n[nH]c2c1CN(CC1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-16(2)13(18)12-10-7-17(6-9-4-3-5-9)8-11(10)14-15-12;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,14,15);2*(H,6,7)
InChIKeyXDDZWXYIQSQXQF-UHFFFAOYSA-N
XLogP2.49
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746503) is 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)c1n[nH]c2c1CN(CC1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XDDZWXYIQSQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.2C2HF3O2/c1-16(2)13(18)12-10-7-17(6-9-4-3-5-9)8-11(10)14-15-12;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3,(H,14,15);2*(H,6,7).
What are the key properties of 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 476.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).