7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C16H15N3O2S — CID 58314612

IUPAC7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2c(CC3CC3)cc(-c3csc(CO)c3)nc12
InChIInChI=1S/C16H15N3O2S/c20-7-12-6-17-19-13(3-10-1-2-10)5-15(18-16(12)19)11-4-14(8-21)22-9-11/h4-7,9-10,21H,1-3,8H2
InChIKeyVGQVQCGKFHXCPR-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.72
Rot. Bonds5

About 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 58314612) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID58314612
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1cnn2c(CC3CC3)cc(-c3csc(CO)c3)nc12
InChIInChI=1S/C16H15N3O2S/c20-7-12-6-17-19-13(3-10-1-2-10)5-15(18-16(12)19)11-4-14(8-21)22-9-11/h4-7,9-10,21H,1-3,8H2
InChIKeyVGQVQCGKFHXCPR-UHFFFAOYSA-N
XLogP2.72
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 58314612) is 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1cnn2c(CC3CC3)cc(-c3csc(CO)c3)nc12.
What is the InChIKey of 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is VGQVQCGKFHXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-7-12-6-17-19-13(3-10-1-2-10)5-15(18-16(12)19)11-4-14(8-21)22-9-11/h4-7,9-10,21H,1-3,8H2.
What are the key properties of 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 313.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-5-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 58314612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).