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

C19H26F6N4O5 — CID 118746509

IUPAC5-(cyclohexylmethyl)-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(CC1CCCCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-18(2)15(20)14-12-9-19(10-13(12)16-17-14)8-11-6-4-3-5-7-11;2*3-2(4,5)1(6)7/h11H,3-10H2,1-2H3,(H,16,17);2*(H,6,7)
InChIKeyFCMALTZOELOITJ-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.27
Rot. Bonds3

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

5-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746509) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746509
Molecular FormulaC19H26F6N4O5
Molecular Weight504.43 g/mol
Exact Mass504.18
IUPAC Name5-(cyclohexylmethyl)-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(CC1CCCCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.2C2HF3O2/c1-18(2)15(20)14-12-9-19(10-13(12)16-17-14)8-11-6-4-3-5-7-11;2*3-2(4,5)1(6)7/h11H,3-10H2,1-2H3,(H,16,17);2*(H,6,7)
InChIKeyFCMALTZOELOITJ-UHFFFAOYSA-N
XLogP3.27
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-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-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746509) is 5-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC1CCCCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FCMALTZOELOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-18(2)15(20)14-12-9-19(10-13(12)16-17-14)8-11-6-4-3-5-7-11;2*3-2(4,5)1(6)7/h11H,3-10H2,1-2H3,(H,16,17);2*(H,6,7).
What are the key properties of 5-(cyclohexylmethyl)-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-(cyclohexylmethyl)-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 504.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-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 118746509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).