5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C17H16ClN5O — CID 58314155

IUPAC5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCc1cc(Nc2cc(NC3CC3)n3ncc(C=O)c3n2)ccc1Cl
InChIInChI=1S/C17H16ClN5O/c1-10-6-13(4-5-14(10)18)20-15-7-16(21-12-2-3-12)23-17(22-15)11(9-24)8-19-23/h4-9,12,21H,2-3H2,1H3,(H,20,22)
InChIKeySFRNJGUXFFSAJO-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.82
Rot. Bonds5

About 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 58314155) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID58314155
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCc1cc(Nc2cc(NC3CC3)n3ncc(C=O)c3n2)ccc1Cl
InChIInChI=1S/C17H16ClN5O/c1-10-6-13(4-5-14(10)18)20-15-7-16(21-12-2-3-12)23-17(22-15)11(9-24)8-19-23/h4-9,12,21H,2-3H2,1H3,(H,20,22)
InChIKeySFRNJGUXFFSAJO-UHFFFAOYSA-N
XLogP3.82
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
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 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 58314155) is 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is Cc1cc(Nc2cc(NC3CC3)n3ncc(C=O)c3n2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is SFRNJGUXFFSAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-10-6-13(4-5-14(10)18)20-15-7-16(21-12-2-3-12)23-17(22-15)11(9-24)8-19-23/h4-9,12,21H,2-3H2,1H3,(H,20,22).
What are the key properties of 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 341.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 58314155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).