(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

C20H17N5O — CID 130454479

IUPAC(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc21
InChIInChI=1S/C20H17N5O/c1-24-17-6-4-13(9-15(17)11-22-24)14-5-7-19-16(10-14)23-20(26-19)18-3-2-8-25(18)12-21/h4-7,9-11,18H,2-3,8H2,1H3/t18-/m0/s1
InChIKeyHHRVOAKBWBDJER-SFHVURJKSA-N
MW343.39 g/mol
LogP4.00
Rot. Bonds2

About (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454479) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
PubChem CID130454479
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCn1ncc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc21
InChIInChI=1S/C20H17N5O/c1-24-17-6-4-13(9-15(17)11-22-24)14-5-7-19-16(10-14)23-20(26-19)18-3-2-8-25(18)12-21/h4-7,9-11,18H,2-3,8H2,1H3/t18-/m0/s1
InChIKeyHHRVOAKBWBDJER-SFHVURJKSA-N
XLogP4.00
TPSA70.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (CID 130454479) is (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is Cn1ncc2cc(-c3ccc4oc([C@@H]5CCCN5C#N)nc4c3)ccc21.
What is the InChIKey of (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is HHRVOAKBWBDJER-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N5O/c1-24-17-6-4-13(9-15(17)11-22-24)14-5-7-19-16(10-14)23-20(26-19)18-3-2-8-25(18)12-21/h4-7,9-11,18H,2-3,8H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
(2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(1-methylindazol-5-yl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).