6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C17H22F3N5O3 — CID 143871185

IUPAC6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(CC2CCCC2)nc2c1cnn2C1CCNC1
InChIInChI=1S/C15H21N5O.C2HF3O2/c21-15-12-9-17-20(11-5-6-16-8-11)14(12)18-13(19-15)7-10-3-1-2-4-10;3-2(4,5)1(6)7/h9-11,16H,1-8H2,(H,18,19,21);(H,6,7)
InChIKeyCIDKAOYMSUTUME-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.02
Rot. Bonds3

About 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 143871185) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID143871185
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC Name6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(CC2CCCC2)nc2c1cnn2C1CCNC1
InChIInChI=1S/C15H21N5O.C2HF3O2/c21-15-12-9-17-20(11-5-6-16-8-11)14(12)18-13(19-15)7-10-3-1-2-4-10;3-2(4,5)1(6)7/h9-11,16H,1-8H2,(H,18,19,21);(H,6,7)
InChIKeyCIDKAOYMSUTUME-UHFFFAOYSA-N
XLogP2.02
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 143871185) is 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(CC2CCCC2)nc2c1cnn2C1CCNC1.
What is the InChIKey of 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CIDKAOYMSUTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.C2HF3O2/c21-15-12-9-17-20(11-5-6-16-8-11)14(12)18-13(19-15)7-10-3-1-2-4-10;3-2(4,5)1(6)7/h9-11,16H,1-8H2,(H,18,19,21);(H,6,7).
What are the key properties of 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-1-pyrrolidin-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143871185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).