5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine

C14H14IN5O — CID 170224061

IUPAC5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESIc1ccn2ncc(-n3cc(C4CCOCC4)cn3)c2n1
InChIInChI=1S/C14H14IN5O/c15-13-1-4-19-14(18-13)12(8-17-19)20-9-11(7-16-20)10-2-5-21-6-3-10/h1,4,7-10H,2-3,5-6H2
InChIKeySONBCXKVNOUAEH-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.41
Rot. Bonds2

About 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine

5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 170224061) has the molecular formula C14H14IN5O and a molecular weight of 395.20 g/mol. Its IUPAC name is 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID170224061
Molecular FormulaC14H14IN5O
Molecular Weight395.20 g/mol
Exact Mass395.02
IUPAC Name5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESIc1ccn2ncc(-n3cc(C4CCOCC4)cn3)c2n1
InChIInChI=1S/C14H14IN5O/c15-13-1-4-19-14(18-13)12(8-17-19)20-9-11(7-16-20)10-2-5-21-6-3-10/h1,4,7-10H,2-3,5-6H2
InChIKeySONBCXKVNOUAEH-UHFFFAOYSA-N
XLogP2.41
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine (CID 170224061) is 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine is Ic1ccn2ncc(-n3cc(C4CCOCC4)cn3)c2n1.
What is the InChIKey of 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is SONBCXKVNOUAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5O/c15-13-1-4-19-14(18-13)12(8-17-19)20-9-11(7-16-20)10-2-5-21-6-3-10/h1,4,7-10H,2-3,5-6H2.
What are the key properties of 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine?
5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 395.20 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[4-(oxan-4-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 170224061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).