[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane

C21H30IN6OP — CID 172573746

IUPAC[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane
SMILESC=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3OC(C)C3CCCN3)cc12.CC
InChIInChI=1S/C19H24IN6OP.C2H6/c1-5-14-13-9-16(22-10-17(13)26(24-14)28-20)18-11(2)23-25(4)19(18)27-12(3)15-7-6-8-21-15;1-2/h5,9-10,12,15,21,28H,1,6-8H2,2-4H3;1-2H3
InChIKeyQOGBHKZIIPVJFG-UHFFFAOYSA-N
MW540.39 g/mol
LogP5.12
Rot. Bonds6

About [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane

[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane (PubChem CID 172573746) has the molecular formula C21H30IN6OP and a molecular weight of 540.39 g/mol. Its IUPAC name is [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane.

Molecular Properties

Compound Name[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane
PubChem CID172573746
Molecular FormulaC21H30IN6OP
Molecular Weight540.39 g/mol
Exact Mass540.13
IUPAC Name[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane
SMILESC=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3OC(C)C3CCCN3)cc12.CC
InChIInChI=1S/C19H24IN6OP.C2H6/c1-5-14-13-9-16(22-10-17(13)26(24-14)28-20)18-11(2)23-25(4)19(18)27-12(3)15-7-6-8-21-15;1-2/h5,9-10,12,15,21,28H,1,6-8H2,2-4H3;1-2H3
InChIKeyQOGBHKZIIPVJFG-UHFFFAOYSA-N
XLogP5.12
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane?
The IUPAC name of [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane (CID 172573746) is [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane.
What is the SMILES notation for [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane?
The canonical SMILES for [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane is C=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3OC(C)C3CCCN3)cc12.CC.
What is the InChIKey of [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane?
The InChIKey is QOGBHKZIIPVJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN6OP.C2H6/c1-5-14-13-9-16(22-10-17(13)26(24-14)28-20)18-11(2)23-25(4)19(18)27-12(3)15-7-6-8-21-15;1-2/h5,9-10,12,15,21,28H,1,6-8H2,2-4H3;1-2H3.
What are the key properties of [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane?
[5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane has a molecular weight of 540.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,3-dimethyl-5-(1-pyrrolidin-2-ylethoxy)pyrazol-4-yl]-3-ethenylpyrazolo[3,4-c]pyridin-1-yl]-iodophosphane;ethane is sourced from PubChem (CID 172573746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).