7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid

C17H15F3N4O4S — CID 86714603

IUPAC7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1cnn2c(NC3CC3)cc(-c3csc(CO)c3)nc12
InChIInChI=1S/C15H14N4O2S.C2HF3O2/c20-6-10-5-16-19-14(17-11-1-2-11)4-13(18-15(10)19)9-3-12(7-21)22-8-9;3-2(4,5)1(6)7/h3-6,8,11,17,21H,1-2,7H2;(H,6,7)
InChIKeyXZKRKRSSPXCMRS-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.97
Rot. Bonds5

About 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid

7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 86714603) has the molecular formula C17H15F3N4O4S and a molecular weight of 428.39 g/mol. Its IUPAC name is 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID86714603
Molecular FormulaC17H15F3N4O4S
Molecular Weight428.39 g/mol
Exact Mass428.08
IUPAC Name7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1cnn2c(NC3CC3)cc(-c3csc(CO)c3)nc12
InChIInChI=1S/C15H14N4O2S.C2HF3O2/c20-6-10-5-16-19-14(17-11-1-2-11)4-13(18-15(10)19)9-3-12(7-21)22-8-9;3-2(4,5)1(6)7/h3-6,8,11,17,21H,1-2,7H2;(H,6,7)
InChIKeyXZKRKRSSPXCMRS-UHFFFAOYSA-N
XLogP2.97
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid (CID 86714603) is 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=Cc1cnn2c(NC3CC3)cc(-c3csc(CO)c3)nc12.
What is the InChIKey of 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is XZKRKRSSPXCMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S.C2HF3O2/c20-6-10-5-16-19-14(17-11-1-2-11)4-13(18-15(10)19)9-3-12(7-21)22-8-9;3-2(4,5)1(6)7/h3-6,8,11,17,21H,1-2,7H2;(H,6,7).
What are the key properties of 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid?
7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 428.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylamino)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86714603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).