3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline

C14H10N4 — CID 46220322

IUPAC3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline
SMILESNc1cccc(C#Cc2ccn3nccc3n2)c1
InChIInChI=1S/C14H10N4/c15-12-3-1-2-11(10-12)4-5-13-7-9-18-14(17-13)6-8-16-18/h1-3,6-10H,15H2
InChIKeyWLLDVLWXGMPNIZ-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.71
Rot. Bonds

About 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline

3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline (PubChem CID 46220322) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline.

Molecular Properties

Compound Name3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline
PubChem CID46220322
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline
SMILESNc1cccc(C#Cc2ccn3nccc3n2)c1
InChIInChI=1S/C14H10N4/c15-12-3-1-2-11(10-12)4-5-13-7-9-18-14(17-13)6-8-16-18/h1-3,6-10H,15H2
InChIKeyWLLDVLWXGMPNIZ-UHFFFAOYSA-N
XLogP1.71
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zaleplon
CID 5719
5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
Decoglurant
CID 71533696
R121919
CID 9821250
(R)-Zinc-3573
CID 95882507
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 737207
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907762
5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 660996
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline?
The IUPAC name of 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline (CID 46220322) is 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline.
What is the SMILES notation for 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline?
The canonical SMILES for 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline is Nc1cccc(C#Cc2ccn3nccc3n2)c1.
What is the InChIKey of 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline?
The InChIKey is WLLDVLWXGMPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c15-12-3-1-2-11(10-12)4-5-13-7-9-18-14(17-13)6-8-16-18/h1-3,6-10H,15H2.
What are the key properties of 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline?
3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline has a molecular weight of 234.26 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazolo[1,5-a]pyrimidin-5-ylethynyl)aniline is sourced from PubChem (CID 46220322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).