3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane

C23H32N6S — CID 143756155

IUPAC3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane
SMILESC=CC(C)c1cc(NC2=NC=CC3C(c4cnn(CC)c4)=CN=C23)sn1.CC.CC
InChIInChI=1S/C19H20N6S.2C2H6/c1-4-12(3)16-8-17(26-24-16)23-19-18-14(6-7-20-19)15(10-21-18)13-9-22-25(5-2)11-13;2*1-2/h4,6-12,14H,1,5H2,2-3H3,(H,20,23);2*1-2H3
InChIKeyASFMRWQCAJTTNG-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.15
Rot. Bonds5

About 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane

3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane (PubChem CID 143756155) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane.

Molecular Properties

Compound Name3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane
PubChem CID143756155
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane
SMILESC=CC(C)c1cc(NC2=NC=CC3C(c4cnn(CC)c4)=CN=C23)sn1.CC.CC
InChIInChI=1S/C19H20N6S.2C2H6/c1-4-12(3)16-8-17(26-24-16)23-19-18-14(6-7-20-19)15(10-21-18)13-9-22-25(5-2)11-13;2*1-2/h4,6-12,14H,1,5H2,2-3H3,(H,20,23);2*1-2H3
InChIKeyASFMRWQCAJTTNG-UHFFFAOYSA-N
XLogP6.15
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane?
The IUPAC name of 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane (CID 143756155) is 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane.
What is the SMILES notation for 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane?
The canonical SMILES for 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane is C=CC(C)c1cc(NC2=NC=CC3C(c4cnn(CC)c4)=CN=C23)sn1.CC.CC.
What is the InChIKey of 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane?
The InChIKey is ASFMRWQCAJTTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S.2C2H6/c1-4-12(3)16-8-17(26-24-16)23-19-18-14(6-7-20-19)15(10-21-18)13-9-22-25(5-2)11-13;2*1-2/h4,6-12,14H,1,5H2,2-3H3,(H,20,23);2*1-2H3.
What are the key properties of 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane?
3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane has a molecular weight of 424.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-N-[3-(1-ethylpyrazol-4-yl)-3aH-pyrrolo[2,3-c]pyridin-7-yl]-1,2-thiazol-5-amine;ethane is sourced from PubChem (CID 143756155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).