6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C14H16ClF3N4O — CID 87739722

IUPAC6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCCC(C)c1c(Cl)nc2c(C=O)cnn2c1NC(C)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O/c1-4-7(2)10-11(15)21-12-9(6-23)5-19-22(12)13(10)20-8(3)14(16,17)18/h5-8,20H,4H2,1-3H3
InChIKeyIKKFVZRFUDQBAD-UHFFFAOYSA-N
MW348.76 g/mol
LogP4.07
Rot. Bonds5

About 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 87739722) has the molecular formula C14H16ClF3N4O and a molecular weight of 348.76 g/mol. Its IUPAC name is 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID87739722
Molecular FormulaC14H16ClF3N4O
Molecular Weight348.76 g/mol
Exact Mass348.10
IUPAC Name6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCCC(C)c1c(Cl)nc2c(C=O)cnn2c1NC(C)C(F)(F)F
InChIInChI=1S/C14H16ClF3N4O/c1-4-7(2)10-11(15)21-12-9(6-23)5-19-22(12)13(10)20-8(3)14(16,17)18/h5-8,20H,4H2,1-3H3
InChIKeyIKKFVZRFUDQBAD-UHFFFAOYSA-N
XLogP4.07
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 87739722) is 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CCC(C)c1c(Cl)nc2c(C=O)cnn2c1NC(C)C(F)(F)F.
What is the InChIKey of 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is IKKFVZRFUDQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O/c1-4-7(2)10-11(15)21-12-9(6-23)5-19-22(12)13(10)20-8(3)14(16,17)18/h5-8,20H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 348.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-5-chloro-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 87739722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).