triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate

C20H21N7O2 — CID 175916833

IUPACtriazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate
SMILESCC(C(=O)On1nnc2cccnc21)C1CCC(c2ccnc3ccnn23)CC1
InChIInChI=1S/C20H21N7O2/c1-13(20(28)29-27-19-16(24-25-27)3-2-10-22-19)14-4-6-15(7-5-14)17-8-11-21-18-9-12-23-26(17)18/h2-3,8-15H,4-7H2,1H3
InChIKeyYCIQYKDPHWTORG-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.43
Rot. Bonds4

About triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate

triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate (PubChem CID 175916833) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate.

Molecular Properties

Compound Nametriazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate
PubChem CID175916833
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Nametriazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate
SMILESCC(C(=O)On1nnc2cccnc21)C1CCC(c2ccnc3ccnn23)CC1
InChIInChI=1S/C20H21N7O2/c1-13(20(28)29-27-19-16(24-25-27)3-2-10-22-19)14-4-6-15(7-5-14)17-8-11-21-18-9-12-23-26(17)18/h2-3,8-15H,4-7H2,1H3
InChIKeyYCIQYKDPHWTORG-UHFFFAOYSA-N
XLogP2.43
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate?
The IUPAC name of triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate (CID 175916833) is triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate.
What is the SMILES notation for triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate?
The canonical SMILES for triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate is CC(C(=O)On1nnc2cccnc21)C1CCC(c2ccnc3ccnn23)CC1.
What is the InChIKey of triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate?
The InChIKey is YCIQYKDPHWTORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13(20(28)29-27-19-16(24-25-27)3-2-10-22-19)14-4-6-15(7-5-14)17-8-11-21-18-9-12-23-26(17)18/h2-3,8-15H,4-7H2,1H3.
What are the key properties of triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate?
triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate has a molecular weight of 391.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triazolo[4,5-b]pyridin-3-yl 2-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)propanoate is sourced from PubChem (CID 175916833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).