(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile

C17H17N5O2 — CID 130345318

IUPAC(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](C(=O)N2CCOc3cc(-n4cccn4)ccc32)C1
InChIInChI=1S/C17H17N5O2/c18-12-20-7-4-13(11-20)17(23)21-8-9-24-16-10-14(2-3-15(16)21)22-6-1-5-19-22/h1-3,5-6,10,13H,4,7-9,11H2/t13-/m1/s1
InChIKeyMDROFWDAFKJPHW-CYBMUJFWSA-N
MW323.36 g/mol
LogP1.40
Rot. Bonds2

About (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile

(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile (PubChem CID 130345318) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile
PubChem CID130345318
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](C(=O)N2CCOc3cc(-n4cccn4)ccc32)C1
InChIInChI=1S/C17H17N5O2/c18-12-20-7-4-13(11-20)17(23)21-8-9-24-16-10-14(2-3-15(16)21)22-6-1-5-19-22/h1-3,5-6,10,13H,4,7-9,11H2/t13-/m1/s1
InChIKeyMDROFWDAFKJPHW-CYBMUJFWSA-N
XLogP1.40
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.40
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 (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile (CID 130345318) is (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](C(=O)N2CCOc3cc(-n4cccn4)ccc32)C1.
What is the InChIKey of (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile?
The InChIKey is MDROFWDAFKJPHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N5O2/c18-12-20-7-4-13(11-20)17(23)21-8-9-24-16-10-14(2-3-15(16)21)22-6-1-5-19-22/h1-3,5-6,10,13H,4,7-9,11H2/t13-/m1/s1.
What are the key properties of (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile?
(3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-pyrazol-1-yl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).